In a very recent accomplishment, the two-dimensional form of biphenylene network (BPN) has been fabricated. Motivated by this exciting experimental result on 2D layered BPN structure, herein we perform detailed density-functional theory-based first-principles calculations, in order to gain insight into the structural, mechanical, electronic and optical properties of this promising nanomaterial. Our theoretical results reveal the BPN structure is constructed from three rings of tetragon, hexagon and octagon, meanwhile the electron localization function shows very strong bonds between the C atoms in the structure. The dynamical stability of BPN is verified via the phonon band dispersion calculations. The mechanical properties reveal the brittle behavior of BPN monolayer. The Youngs modulus has been computed as 0.1 TPa, which is smaller than the corresponding value of graphene, while the Poissons ratio determined to be 0.26 is larger than that of graphene. The band structure is evaluated to show the electronic features of the material; determining the BPN monolayer as metallic with a band gap of zero. The optical properties (real and imaginary parts of the dielectric function, and the absorption spectrum) uncover BPN as an insulator along the zz direction, while owning metallic properties in xx and yy directions. We anticipate that our discoveries will pave the way to the successful implementation of this 2D allotrope of carbon in advanced nanoelectronics.

A systematic investigation of the structural, mechanical, electronic, and optical properties of puckered penta-like PdPSeX (X=O, S and Te) Janus monolayers has been performed by means of the plane wave density functional theory. It is confirmed that the pentagonal PdPSeX monolayers are dynamically and mechanical stable by means of analysis of their phonon dispersion curves and the Born condition under harmonic approximation, respectively. The PdPSeX Janus monolayers are disclosed as brittle two-dimensional materials (2DMs). The PBE (HSE06)-based calculations exhibit they are indirect semiconductors with bandgap values of 0.65 (1.44) eV, 1.20 (2.02) eV, and 0.98 (1.70) eV for PbPSeO, PbPSeS, and PbPSeTe monolayer, sequentially. The computational results demonstrate the PdPSeTe monolayer as the best suited candidate for visible light absorption and photocatalytic water splitting within the considered pentagonal PdPSeX monolayers. Our ab-initio-based outcomes provide an insight into the fundamental properties of the penta-like PdPSeX Janus structures and surely would motivate further experimental and theoretical studies to reveal the full application potential of this new type of 2DMs.

Motivated by the successful synthesis of the porous graphitic carbon nitride (C6N7) monolayer very recently, we investigate the structural and electronic properties of C6N7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C6N7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C6N7 is a semiconductor, the doped C6N7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C6N7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C6N7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C6N7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C6N7. The modification of the electronic band structure of C6N7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C6N7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C6N7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material.

The experimental knowledge of the AlSb monolayer with double layer honeycomb structure is largely based on the recent publication (Le Qin et al 2021 ACS Nano 15 8184), where this monolayer was recently synthesized. Therefore, the aim of our research is to consequently explore the effects of substitutional doping and vacancy point defects on the electronic and magnetic properties of the novel hexagonal AlSb monolayer. Besides experimental reports, the phonon band structure and cohesive energy calculations confirm the stability of the AlSb monolayer. Its direct bandgap has been estimated to be 0.9 eV via the hybrid functional method, which is smaller than the value of 1.6 eV of bulk material. The majority of vacancy defects and substitutional dopants change the electronic properties of the AlSb monolayer from semiconducting to metallic. Moreover, the Mg-Sb impurity has demonstrated the addition of ferromagnetic behavior to the material. It is revealed through the calculation of formation energy that in Al-rich conditions, the vacant site of V-Sb is the most stable, while in Sb-rich circumstances the point defect of V-Al gets the title. The formation energy has also been calculated for the substitutional dopants, showing relative stability of the defected structures. We undertook this theoretical study to inspire many experimentalists to focus their efforts on AlSb monolayer growth incorporating different impurities. It has been shown here that defect engineering is a powerful tool to tune the properties of novel AlSb two-dimensional monolayer for advanced nanoelectronic applications.

Driven by the fabrication of bulk and monolayer FeTe2 (ACS Nano, 2020, 14, 11473-11481), we explore the lattice, dynamic stability, electronic and magnetic properties of FeTeS and FeSeS Janus monolayers using density functional theory calculations. The obtained results validate the dynamic and thermal stability of the FeTeS and FeSeS Janus monolayers examined. The electronic structure shows that the FeTe2 bulk yields a total magnetization higher than the FeTe2 monolayer. FeTeS and FeSeS are categorized as ferromagnetic metals due to their bands crossing the Fermi level. So, they can be a good candidate material for spin filter applications. The biaxial compressive strain on the FeTe2 monolayer tunes the bandgap of the spin-down channel in the half-metal phase. By contrast, for FeTeS, the biaxial strain transforms the ferromagnetic metal into a half-metal. The electric field applied to the FeSeS monolayer in a parallel direction transforms the half-metal to a ferromagnetic metal by closing the gap in the spin-down channel.

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Recent exciting developments in synthesis and properties study of the Germanane (GeH) monolayer have inspired us to investigate the structural and electronic properties of the van der Waals GeH/Graphene (Gr) heterostructure by the first-principle approach. The stability of the GeH/Gr heterostructure is verified by calculating the phonon dispersion curves as well as by thermodynamic binding energy calculations. According to the band structure calculation, the GeH/Gr interface is n-type Ohmic. The effects of different interlayer distances and strains between the layers and the applied electric field on the interface have been investigated to gain insight into the van der Waals heterostructure modifications. An interlayer distance of 2.11 angstrom and compressive strain of 6% alter the contact from Ohmic to Schottky status, while the electric field can tune the GeH/Gr contact as p- or n-type, Ohmic, or Schottky. The average electrostatic potential of GeH/Gr and the Bader charge analysis have been used to explain the results obtained. Our theoretical study could provide a promising approach for improving the electronic performance of GeH/Gr-based nano-rectifiers.

The optical, electronic, and structural properties of a theoretically predicted new boron-carbon-nitride (BCN) two-dimensional monolayer have been explored using density functional theory calculations. The phonon dispersion, molecular dynamics simulation, the cohesive energy, and the Born criteria of elastic constant calculations of the BCN monolayer confirm its stability. The phonon spectrum illustrates an out-of-plane flexure mode with quadratic dispersion in the long-wavelength limit. The BCN monolayer is a semiconductor with a direct bandgap of 0.9 (1.63) eV determined via the Perdew-Burke-Ernzerhof (Heyd-Scuseria-Ernzerhof) functional. The same electron and hole effective masses and mobility values indicate the high recombination rate of electrons and holes. Meanwhile, the BCN monolayer can absorb ultraviolet radiation more effectively than visible light. Due to its interesting physical properties, the novel BCN monolayer could be a rather good candidate material for electro-optical applications.& nbsp;Published under an exclusive license by AIP Publishing

In this work, novel two-dimensional BC2X (X = N, P, As) monolayers with X atoms out of the B-C plane, are predicted by means of the density functional theory. The structural, electronic, optical, photocatalytic and thermoelectric properties of the BC2X monolayers have been investigated. Stability evaluation of the BC2X single-layers is carried out by phonon dispersion, ab-initio molecular dynamics (AIMD) simulation, elastic stability, and cohesive energies study. The mechanical properties reveal all monolayers considered are stable and have brittle nature. The band structure calculations using the HSE06 functional reveal that the BC2N, BC2P and BC2As are semiconducting monolayers with indirect bandgaps of 2.68 eV, 1.77 eV and 1.21 eV, respectively. The absorption spectra demonstrate large absorption coefficients of the BC2X monolayers in the ultraviolet range of electromagnetic spectrum. Furthermore, we disclose the BC2N and BC2P monolayers are potentially good candidates for photocatalytic water splitting. The electrical conductivity of BC2X is very small and slightly increases by raising the temperature. Electron doping may yield greater electric productivity of the studied monolayers than hole doping, as indicated by the larger power factor in the n-doped region compared to the p-type region. These results suggest that BC2X (X = N, P, As) monolayers represent a new promising class of 2DMs for electronic, optical and energy conversion systems.

Motivated by the large scientific interest in development of double cation doping of SrTiO3 (STO) within the last years aiming to improve the water-splitting activity, electronic and ionic conductivity of STO, we study the effect of (La, X) and (Y, M) codoping (X = Al/Sc/Cr/Mn/Fe/Co/Ni/Mo, and M = Al/Cr/Mo) on the structure, electronic, magnetic, optical and photocatalytic properties (for water-splitting and CO2 reduction) of STO using spin-polarized hybrid density functional theory. In most considered cases, the X and M monodoping reduces the bandgap of STO more than the (La, X) and (Y, M) codoping, except for the case of (La, Ni) codoping. We found out La-/Y-doping, and (La/Y, Al)-/(La, Sc)-codoping cannot improve the conductivity of STO, while other monodopants and codopants can increase it. Our calculations have revealed that the best suited candidates for mono-/co-doped STO-based photocatalysts are Fe-/(La, Ni)-STO. Furthermore, we disclosed Fe-/Mn-/(La, Mn/Fe/Ni)-STO could be appropriate for spintronic applications.

Thin amorphous and polycrystalline tungsten oxide films have been prepared by Chemical Vapor Deposition (CVD) from metallorganic precursor - tungsten hexacarbonyl - at atmospheric pressure. The dependence of the composition and the structure of tungsten oxide films on the technological conditions has been investigated by XPS, XRD, DTA-TGA and Raman spectroscopy. As a result it has been established that: at high values of the flow-rates of the reaction gases amorphous films of very low density have been obtained, in the XPS spectra of the understoichiometric WO3-y (0 < y < 0.3) films besides W6+, also W5+ and W4+ states have been observed. First to observe in the Raman spectra of amorphous CVD-WO3 films is the band at similar to 950 cm(-1), characteristic for terminal W6+=O bonds in result of the presence of structural water. The existence of structural water in the amorphous material has been established by thermal analyze, also.

The hot-wall metalorganic chemical vapor deposition (MOCVD) concept, previously shown to enable superior material quality and high performance devices based on wide bandgap semiconductors, such as Ga(Al)N and SiC, has been applied to the epitaxial growth of beta-Ga2O3. Epitaxial beta-Ga2O3 layers at high growth rates (above 1 mu m/h), at low reagent flows, and at reduced growth temperatures (740 degrees C) are demonstrated. A high crystalline quality epitaxial material on a c-plane sapphire substrate is attained as corroborated by a combination of x-ray diffraction, high-resolution scanning transmission electron microscopy, and spectroscopic ellipsometry measurements. The hot-wall MOCVD process is transferred to homoepitaxy, and single-crystalline homoepitaxial beta-Ga2O3 layers are demonstrated with a 201 rocking curve width of 118 arc sec, which is comparable to those of the edge-defined film-fed grown (201) beta-Ga2O3 substrates, indicative of similar dislocation densities for epilayers and substrates. Hence, hot-wall MOCVD is proposed as a prospective growth method to be further explored for the fabrication of beta-Ga2O3.

Crack-free bulk-like GaN with high crystalline quality has been obtained by hydride-vapor-phase-epitaxy (HVPE) growth on a two-step epitaxial lateral overgrown GaN template on sapphire. During the cooling down stage, the as-grown 270-μm-thick GaN layer was self-separated from the sapphire substrate. Plan-view transmission electron microscopy images show the dislocation density of the free-standing HVPE-GaN to be ∼2.5×10⁷ cm⁻² on the Ga-polar face. A low Ga vacancy related defect concentration of about 8×10¹⁵ cm⁻³ is extracted from positron annihilation spectroscopy data. The residual stress and the crystalline quality of the material are studied by two complementary techniques. Low-temperature photoluminescence spectra show the main neutral donor bound exciton line to be composed of a doublet structure at 3.4715 (3.4712) eV and 3.4721 (3.4718) eV for the Ga- (N-) polar face with the higher-energy component dominating. These line positions suggest virtually strain-free material on both surfaces with high crystalline quality as indicated by the small full width at half maximum values of the donor bound exciton lines. The E₁(TO) phonon mode position measured at 558.52 cm⁻¹ (Ga face) by infrared spectroscopic ellipsometry confirms the small residual stress in the material, which is hence well suited to act as a lattice-constant and thermal-expansion-coefficient matched substrate for further homoepitaxy, as needed for high-quality III-nitride device applications. © 2004 American Institute of Physics.

Bulk-like GaN with high structural and optical quality has been attained by hydride vapor-phase exitapy (HVPE). The as-grown 330 mum-thick GaN layer was separated from the sapphire substrate by a laser-induced lift-off process. The full width at half maximum values of the X-ray diffraction (XRD) omega-scans of the free-standing material are 96 and 129 arcsec for the (1 0 -1 4) and (0 0 0 2) reflection, respectively, which rank among the smallest values published so far for free-standing HVPE-GaN. The dislocation density determined by plan-view TEM images is 1-2 x 10(7) cm(-2). Positron annihilation spectroscopy studies show that the concentration of Ga vacancy related defects is about 1.5 x 10(16) cm(-3). The high-resolution XRD, photoluminescence, mu-Raman, and infrared spectroscopic ellipsometry measurements consistently prove that the free-standing material is of high crystalline quality and virtually strain-free. Therefore it is suitable to serve as a substrate for stress-free growth of high-quality III-nitrides based device heterostructures.

Single-crystalline 330µm thick GaN has been grown on 2'' Al₂O₃ (0 0 0 1) by hydride vapour phase epitaxy (HVPE). Upon laser-induced lift-off the GaN was delaminated from the sapphire substrate, and bulk-like free-standing GaN was achieved. Various characterization methods were utilized to assess the structural and optical quality of the freestanding material. The X-ray rocking curves of the (1 0–1 4) and (0 0 0 2) diffraction peaks revealed full width at half maximum (FWHM) values of 96 and 129arcsec, respectively. These data compare well with the smallest corresponding values published so far for bulk-like HVPE-GaN. The dislocation density determined by plan-view transmission electron microscopy studies is 1–2 × 10⁷cm^–2. The low-temperature near-band-gap photoluminescence spectrum shows the main donor bound exciton (DBE) peak at 3.4718eV with a FWHM of 1.4meV, verifying the high crystalline quality of the bulk-like GaN. The DBE peak position suggests complete stress relief. The phonon spectra measured by infrared spectroscopic ellipsometry confirm as well, that the free-standing material is of high crystalline quality and virtually stress-free.

High-quality 2? crack-free free-standing GaN has been attained by hydride vapour phase epitaxial growth on a Si-doped MOVPE GaN template with a low dislocation density and subsequent laser-induced lift-off process. A low value of dislocation density of ~2.0 × 107cm-2 on the Ga-polar face was determined from cathodoluminescence images. X-ray diffraction (XRD) and low-temperature photoluminescence (PL) were exploited to investigate the structural and optical properties of the GaN material. The full width at half maximum value of XRD ?-scan of the free-standing GaN is 248 arcsec for the (1 0 1 4) reflection. The XRD and low-temperature PL mapping measurements consistently proved the high crystalline quality as well as the lateral homogeneity and the small residual stress of the material. Hence, the bulk-like free-standing GaN studied here is highly advantageous for being used as a lattice-constant and thermal-expansion-coefficient matched substrate for additional strain-free homoepitaxy of III-nitrides-based device heterostructures. The strain-free homoepitaxy will significantly reduce the defect density and thus, an improvement of the device performance and lifetime could be achieved. © 2005 The Japan Society of Applied Physics.

We have grown bulk-like GaN with a thickness up to 335 μm on 2″ sapphire substrates in a vertical HVPE reactor with a bottom-fed design. A very high growth rate of 250 μm/h is reached with high crystalline quality of the grown material. The low temperature PL spectra show the free A-exciton line at 3.483 eV and rather narrow I₂ lines with FWHM of 1–2 meV indicating high crystalline quality and low doping concentration. This HVPE-GaN has the potential to provide lattice-matched and thermally-matched substrates for further epitaxial growth of high quality GaN with a low dislocation density for advanced heterostructure devices.

In this paper, the potential of the high growth rate hydride vapor phase epitaxy technique and laser lift-off for the fabrication of large-area (2?) free-standing GaN substrates is revealed. Structural and optical properties of 250-µm-thick GaN layer grown on a MOVPE epitaxial lateral overgrown GaN template have been investigated employing different analytical experimental techniques. A low value of dislocation density of ~1×107 cm-2 on the Ga-terminated face of the free-standing material was determined from AFM images. X-ray diffraction (XRD), Raman scattering measurements, and low-temperature photoluminescence (PL) were exploited to assess the structural and optical quality of the GaN. The full-width at half-maximum value of XRD ?-scans of the free-standing GaN material was determined to be 264 arcsec for the (101¯4) reflection. The XRD and low-temperature PL mapping measurements consistently proved the good crystalline quality and lateral homogeneity and small residual stress inside the material. Hence, the free-standing GaN achieved is highly advantageous for a lattice-constant and thermal-expansion-coefficient matched substrate for additional strain-free homoepitaxy of III-nitrides-based device heterostructures. © 2005 Elsevier B.V. All rights reserved.

A new growth approach, based on the hot-wall metalorganic chemical vapor deposition concept, is developed for high-quality homoepitaxial growth of Si-doped single-crystalline beta-Ga2O3 layers on (010)-oriented native substrates. Substrate annealing in argon atmosphere for 1 min at temperatures below 600 degrees C is proposed for the formation of epi-ready surfaces as a cost-effective alternative to the traditionally employed annealing process in oxygen-containing atmosphere with a time duration of 1 h at about 1000 degrees C. It is shown that the on-axis rocking curve widths exhibit anisotropic dependence on the azimuth angle with minima for in-plane direction parallel to the [001] and maximum for the [100] for both substrate and layer. The homoepitaxial layers are demonstrated to have excellent structural properties with a beta-Ga2O3(020) rocking curve full-widths at half-maximum as low as 11 arc sec, which is lower than the corresponding one for the substrates (19 arc sec), even for highly Si-doped (low 1019 cm -3 range) layers. Furthermore, the structural anisotropy in the layer is substantially reduced with respect to the substrate. Very smooth surface morphology of the epilayers with a root mean square roughness value of 0.6 nm over a 5 x 5 mu m(2) area is achieved along with a high electron mobility of 69 cm 2 V -1 s -1 at a free carrier concentration n = 1.9 x 10(19) cm -3. These values compare well with state-of-the-art parameters reported in the literature for beta-Ga2O3(010) homoepitaxial layers with respective Si doping levels. Thermal conductivity of 17.4 Wm(-1)K(-1) is determined along the [010] direction for the homoepitaxial layers at 300 K, which approaches the respective value of bulk crystal (20.6 Wm(-1)K(-1)). This result is explained by a weak boundary effect and a low dislocation density in the homoepitaxial layers.

Free-standing GaN of ∼330 μm thickness with low defect density was prepared by hydride vapor-phase epitaxy (HVPE) on sapphire in a vertical atmospheric-pressure reactor and a subsequent laser-induced lift-off process. The structural and optical properties of the material were assessed by various characterization techniques, like X-ray diffraction, photo- and cathodoluminescence, spectroscopic ellipsometry, positron annihilation spectroscopy, and transmission electron microscopy. Here, we focus on μ-Raman scattering profiling studies providing the vertical strain distribution and the evolution of the crystalline quality with increasing layer thickness. Profiles of the free-carrier concentration are obtained from monitoring the LO-phonon plasmon coupled mode. Comparative investigations are performed on the material before and after separation of the sapphire substrate. The GaN material presented here is well capable of serving as a substrate for further homoepitaxial strain-relaxed and crack-free growth needed for fabrication of high-quality III-nitride device heterostructures.

We demonstrate the growth of high-quality and virtually strain-free bulklike GaN by hydride vapor-phase epitaxy in a vertical atmospheric-pressure reactor with a bottom-fed design. The 300‐μm-thick GaN layer was grown on a 2″ (0 0 0 1) sapphire substrate buffered with a ∼ 2‐μm-thick GaN layer grown by metal-organic chemical-vapor deposition. During the cool down process to room temperature, cracking was induced in the sapphire substrate, thereby allowing the bulklike GaN layer to relax without provoking cracking of itself. The crystalline quality and the residual strain in the 2″ GaN wafer were investigated by various characterization techniques. The lateral homogeneity of the wafer was monitored by low-temperature photoluminescence mapping. High-resolution x-ray diffraction and photoluminescence measurements proved the high crystalline quality of the material grown. The position of the main near-band-gap photoluminescence line and the phonon spectra obtained from infrared spectroscopic ellipsometry show consistently that the 2″ crack-free GaN is virtually strain-free over a diameter of approximately 4 cm.

We have grown GaN layers with a thickness up to 340 μm in an rf-heated vertical HVPE reactor with a bottom-fed design. The GaN layers were separated from the sapphire substrate by a LLO process. The free-standing GaN was investigated by HRXRD, AFM and low temperature CL. The FWHM values of the ω-scans are 96 and 129 arcsec for the (104) and (002) reflection, respectively, which indicates high crystalline quality. The c and a lattice parameters are determined as c = 0.51850 ± 0.00004 nm and a = 0.31890 ± 0.00004 nm, indicating stress free material. The etch pit density was estimated to be 1 × 10⁷ cm⁻². The used HVPE growth procedure together with the subsequent LLO are obviously capable to provide high-quality free-standing GaN material for further epitaxial overgrowth.

The metrological capability of the picosecond four-wave mixing (FWM) technique for evaluation of the photoelectrical properties of GaN heterostructures grown on sapphire, silicon carbide, and silicon substrates as well as of free-standing GaN films is demonstrated. Carrier recombination and transport features have been studied in a wide excitation, temperature, and dislocation density (from ∼1010 to 106 cm-2) range, exploring non-resonant refractive index modulation by a free carrier plasma. The studies allowed to establish the correlations between the dislocation density and the carrier lifetime, diffusion length, and stimulated emission threshold, to reveal a competition between the bimolecular and nonradiative recombination, and to verify the temperature dependence of bimolecular recombination coefficient in the 10-300 K temperature range. It was shown that the FWM technique is more advantageous than the time-resolved photoluminescence technique for determination of carrier lifetimes in high quality thick III-nitride layers. © 2006 Elsevier B.V. All rights reserved.

Nonequilibrium carrier dynamics has been investigated in ELO and HYPE grown GaN layers in a wide temperature and excitation range by using the time-resolved picosecond FWM technique. Carrier lifetime in the samples at 300 K increased up to 2.8-5.1 ns in accordance with the decreasing threading dislocation density from 4 x 10(7) cm(-2) (ELO) to mid 106 cm(-2) in HYPE layers. At T < 100 K, the hyperbolic shape of FWM kinetics indicated carrier density dependent radiative lifetimes, which gradually decreased at lower temperatures to a few hundreds of ps. The dominance of bimolecular recombination in HVPE layers at 10-40 K was demonstrated by the exposure characteristic of FWM, that has shown a sublinear growth of carrier density with excitation, N proportional to I-1/2. Numerical fitting of the set of FWM kinetics at various T confirmed the temperature dependence of bimolecular recombination coefficient B proportional to T-1/5 and provided its value B = 2 x 10(-11) cm(3)/s at 300 K and 3.2 x 10(-9) cm(3)/s at 9 K. The measured bipolar diffusion coefficients allowed determination of carrier diffusion length of 0.8-1 mu m at 300 K and its dependence on dislocation density and temperature. (c) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Single-crystalline GaN layers with a thickness up to 330 µm were grown by hydride vapor phase epitaxy on basal plane sapphire at gallium stable conditions in a bottom-fed vertical reactor at atmospheric pressure. Positron annihilation spectroscopy experiments were implemented in order to identify native point defects in the as-grown non-intentionally doped n-type GaN. Comparatively low concentrations of Ga vacancy related defects in the order of 10¹⁶ to 10¹⁷ cm^–3 were extracted from the positron annihilation spectroscopy data. The Ga vacancy defect concentration was related to the intensity of the yellow photoluminescence band centered at 2.2 eV. The influence of the growth rate on the Ga vacancy related defect concentration was investigated. A trend of decreasing of the defect concentration with increasing of layer thickness is observed, which correlates with improving crystalline quality with the thickness.

Monoclinic ,B-Ga2O3 films grown on c-plane sapphire have been shown to exhibit six (2&lt;overline&gt;01)-oriented domains, which are equally spaced by rotation around the surface normal and equally sized by volume that render the film optical response effectively uniaxial. We derive and discuss an optical model suitable for ellipsometry data analysis of such films. We model mid- and far-infrared ellipsometry data from undoped and electrically insulating films with an effective uniaxial dielectric tensor based on projections of all phonon modes within the rotation domains parallel and perpendicular to the sample normal, i.e., to the reciprocal lattice vector g2&lt;overline&gt;01. Two effective response functions are described by the model, and found sufficient to calculate ellipsometry data that best match measured ellipsometry data from a representative film. We propose to render either effective dielectric functions, or inverse effective dielectric functions, each separately for electric field directions parallel and perpendicular to g2&lt;overline&gt;01, by sums of Lorentz oscillators, which permit determination of either sets of transverse optical phonon-mode parameters, or sets of longitudinal optical phonon-mode parameters, respectively. Transverse optical modes common to both dielectric functions can be traced back to single-crystal modes with Bu character, while modes with Au character appear only within the dielectric function for polarization perpendicular to the sample surface. The thereby obtained parameter sets reveal all phonon modes anticipated from averaging over the sixfoldrotation domains of single crystal ,B-Ga2O3, but with slightly shifted transverse optical, and completely different longitudinal optical phonon modes. Structural analysis of the film revealed virtually strain-free material. We suggest small crystal grains and high density of grain boundaries as a possible origin for the observed transverse optical phonon-frequency shifts with respect to bulk material. The differences in longitudinal optical modes here compared to the bulk are hypothesized to be caused by averaging of the electric-field-induced polarization over many long-range ordered rotation domains. Our model can be useful for future analysis of free charge-carrier properties using infrared ellipsometry on multiple domain

In this paper we describe recent experimental efforts to produce high quality thick (⩾300 μm) GaN layers on sapphire, the removal of such a layer from the sapphire substrate, and the properties of the so obtained free-standing GaN material. The growth process is described in some detail in the vertical reactor geometry used in this work. Defects like dislocations, micro-cracks and pits produced during growth are discussed, along with procedures to minimize their concentration on the growing surface. The laser lift-off technique is shown to be a feasible technology, in particular if a powerful laser with a large spot size can be used. A major problem with the free-standing material is the typically large bowing of such a wafer, due to the built in defect concentrations near the former GaN-sapphire interface. This bowing typically causes a rather large width of the XRD rocking curve of the free-standing material, while optical data confirm virtually strain free material of excellent quality at the top surface.

Applying thermal annealing to hydrothermal ZnO crystals an enhancement of exciton lifetime from 80 ps to 40 ns was achieved boosting PL quantum efficiency of the UV luminescence up to 70 %. The lifetime improvement is related to the reduced density of carrier traps by a few orders of magnitude as revealed by the reduction of the slow decay tail in pump probe decays coupled with weaker defects-related PL. The diffusion coefficient was determined to be 0.5 cm(2)/s, providing a large exciton diffusion length of 1.4 mu m. The UV PL lifetime drop at the lowest exciton densities was explained by capture to traps. Release of holes from acceptor traps provided delayed exciton luminescence with similar to 200 mu s day time and 390 meV thermal activation energy. Pump-probe decays provided exciton absorption cross-section of 9 x 10(-18) cm(2) at 1550 nm wavelength and verified the PL decay times of excitons. Amplitudes and decay times of the microsecond slow decay tails have been correlated with the trap densities and their photoluminescence. A surface recombination velocity of 500 cm/s and the bimolecular free carrier recombination coefficient 0.7 x 10(-11) cm(3)/s were calculated. Therefore, the properly annealed hydrothermally grown ZnO can be a viable and integral part of many functional devices as light-emitting diodes and lasers.

In this work, we demonstrate the capability of the hot-wall metalorganic chemical vapor deposition to deliver high-quality n-AlxGa1−xN (x = 0 – 0.12, [Si] = 1×1017 cm⁻³) epitaxial layers on 4H-SiC(0001). All layers are crack-free, with a very small root mean square roughness (0.13 – 0.25 nm), homogeneous distribution of Al over film thickness and a very low unintentional incorporation of oxygen at the detection limit of 5×1015 cm⁻³ and carbon of 2×1016 cm⁻³. Edge type dislocations in the layers gradually increase with increasing Al content while screw dislocations only raise for x above 0.077. The room temperature electron mobility of the n-AlxGa1−xN remain in the range of 400 – 470 cm²/(V.s) for Al contents between 0.05 and 0.077 resulting in comparable or higher Baliga figure of merit with respect to GaN, and hence demonstrating their suitability for implementation as drift layers in power device applications. Further increase in Al content is found to result in significant deterioration of the electrical properties.

In this work a new plasma-based approach to hydrogen intercalation of Graphene grown on SiC is demonstrated. By optimization of the inductively coupled plasma parameters the intercalated by hydrogen Graphene has been modified gradually and transformed into the two-dimensional hydrocarbon Graphane. The intermediate stages during the transition of Graphene to Graphane were studied by means of Raman spectroscopy and AFM. The dependence of the intensities of the Raman Graphene fingerprints: D and G peaks on the hydrogen intercalation time has been studied. The changes of resistance during the hydrogen plasma treatment were parsed. The Raman (D + D ) peak corresponding to hydrogenated graphene was studied in detail. The method developed is highly reliable and flexible as well as convenient for large-scale fabrication of Graphane to be employed as a hydrogen storage material and in 2D electronics.

We are aiming at understanding the graphene formation mechanism on different SiC polytypes (6H, 4H and 3C) and orientations with the ultimate goal to fabricate large area graphene (up to 2 inch) with controlled number of monolayers and spatial uniformity. To reach the objectives we are using high-temperature atmospheric pressure sublimation process in an inductively heated furnace. The epitaxial graphene is characterized by ARPES, LEEM and Raman spectroscopy. Theoretical studies are employed to get better insight of graphene patterns and stability. Reproducible results of single layer graphene on the Si-face of 6H and 4H-SiC polytypes have been attained. It is demonstrated that thickness uniformity of graphene is very sensitive to the substrate miscut.

Growth by vapor-solid mechanism of AlN nanowires with a diameter in the range of 40-500nm and a length reaching 100 μm, resulting in a max aspect ratio of 600, is reported. Theobjects are obtained at 1750 ^oC and 850 mbar nitrogen pressure on 4H-SiC patternedsubstrates by sublimation epitaxy, which is a version of the physical vapor transport techniqueand provides a high growth rate. The nanowires are hexagonally shaped and perfectly alignedalong the 0001 direction with a small tilt given by the substrate vicinality. It is observed thatunder nitrogen excess a preferential growth along the c-axis of the wurtzite structure takesplace, and switches to lateral growth below some critical value of nitrogen pressure.Investigations by SEM, TEM, CL and Raman spectroscopy measurements were carried out. Itis shown that the nanowires consist of wurtzitic AlN with defect free crystal structure.Possible applications have been depicted.

Free standing AIN wafers were grown on pre-patterned and in situ patterned 4H-SiC substrates by a physical vapor transport method. It is based on the coalescence of AIN microrods, which evolve from the apex of SiC pyramids grown on the SIC substrate during a temperature ramp up for in situ patterned substrate and SiC pyramids formed by reactive ion etching (RIE). This process yields stress-free (according XRD and Raman results) AIN single crystals with a thickness up to 400 mu m and low dislocation density.