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Electronic structure of ScN determined using optical spectroscopy, photoemission, and ab initio calculations
Univ Illinois, Dept Mat Sci, Urbana, IL 61801 USA Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA Univ Illinois, Beckman Inst, Urbana, IL 61801 USA Linkoping Univ, Dept Phys, SE-58183 Linkoping, Sweden.
Univ Illinois, Dept Mat Sci, Urbana, IL 61801 USA Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA Univ Illinois, Beckman Inst, Urbana, IL 61801 USA Linkoping Univ, Dept Phys, SE-58183 Linkoping, Sweden.
Linköping University, The Institute of Technology.ORCID iD: 0000-0003-2749-8008
Univ Illinois, Dept Mat Sci, Urbana, IL 61801 USA Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA Univ Illinois, Beckman Inst, Urbana, IL 61801 USA Linkoping Univ, Dept Phys, SE-58183 Linkoping, Sweden.
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2001 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, Vol. 63, no 12Article in journal (Refereed) Published
Abstract [en]

Experimental and ab initio computational methods are employed to conclusively show that ScN is a semiconductor rather than a semimetal, i.e., there is a gap between the N 2p and the Sc 3d bands. Previous experimental investigators reported, in agreement with band structure calculations showing a band overlap of 0.2 eV, that ScN is a semimetal while others concluded that it is a semiconductor with a band gap larger than 2 eV. We have grown high quality, single crystalline ScN layers on MgO(001) and on TiN(001) buffer layers on MgO(001) by ultrahigh vacuum reactive magnetron sputter deposition. ScN optical properties were determined by transmission, reflection, and spectroscopic ellipsometry while in-situ x-ray and ultraviolet valence band photoelectron spectroscopy were used to determine the density of stares (DOS) below the Fermi level. The measured DOS exhibits peaks at 3.8 and 5.2 eV stemming from the N 2p bands and at 15.3 eV due to the N 2s bands. The imaginary part of the measured dielectric function epsilon (2) consists of two primary features due to direct X- and Gamma -point transitions at photon energies of 2.7 and 3.8 eV, respectively. For comparison, the ScN band structure was calculated using an nb initio Kohn-Sham approach which treats the exchange interactions exactly within density-functional theory. Calculated DOS and the complex dielectric function are in good agreement with our ScN valence-band photoelectron spectra and measured optical properties. respectively. We conclude, combining experimental and computational results, that ScN is a semiconductor with an indirect Gamma -X bandgap of 1.3 +/- 0.3 eV and a direct X-point gap of 2.4 +/- 0.3 eV.

Place, publisher, year, edition, pages
2001. Vol. 63, no 12
National Category
Engineering and Technology
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URN: urn:nbn:se:liu:diva-49312OAI: oai:DiVA.org:liu-49312DiVA: diva2:270208
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2013-10-07

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Järrendahl, Kenneth

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