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Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G0W0 and BSE methods
Zuse Inst Berlin ZIB, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-7192-0670
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2837-3656
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-8469-5983
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2024 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084Article in journal (Refereed) Epub ahead of print
Abstract [en]

Currently, self-induced InAlN core-shell nanorods enjoy an advanced stage of accumulation of experimental data from their growth and characterization as well as a comprehensive understanding of their formation mechanism by the ab initio modeling based on Synthetic Growth Concept. However, their electronic and optical properties, on which most of their foreseen applications are expected to depend, have not been investigated comprehensively. GW and the Bethe-Salpeter equation (BSE) are regarded as the state-of-the-art ab initio methodologies to study these properties. However, one of the major drawbacks of these methods is the computational cost, much higher than density-functional theory (DFT). Therefore, in many applications, it is highly desirable to answer the question of how well approaches based on DFT, such as e.g. the local density approximation (LDA), LDA-1/2, the modified Becke-Johnson (mBJ) and the Heyd-Scuseria-Ernzerhof (HSE06) functionals, can be employed to calculate electronic and optical properties with reasonable accuracy. In the present paper, we address this question, investigating how effective the DFT-based methodologies LDA, LDA-1/2, mBJ and HSE06 can be used as approximate tools in studies of the electronic and optical properties of scaled down models of core-shell InAlN nanorods, thus, avoiding GW and BSE calculations.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2024.
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-201319DOI: 10.1039/d3cp05295hISI: 001163150700001PubMedID: 38357814OAI: oai:DiVA.org:liu-201319DiVA, id: diva2:1842451
Note

Funding Agencies|National Academic Infrastructure for Supercomputing in Sweden (NAISS) at the National Supercomputer Center (NSC) in Linkoeping - Swedish Research Council [NAISS 2023/5-116, NAISS 2023/23-161, 2018-05973]; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials (AFM) at Linkoeping University [2009-00971]; Swedish Research Council [2018-04198]; Swedish Energy Agency [46658-1]

Available from: 2024-03-05 Created: 2024-03-05 Last updated: 2024-05-22

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Hsiao, Ching-LienHultman, LarsBirch, JensGueorguiev, Gueorgui Kostov
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