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Title: Band gap and electronic structure of MgSiN{sub 2}

Abstract

Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN{sub 2} is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN{sub 2} (indirect) and AlN (direct) using the Heyd-Scuseria-Ernzerhof approximation. Correction with respect to the experimental room-temperature band gap of AlN indicates that the true band gap of MgSiN{sub 2} is 6.2 eV. MgSiN{sub 2} has an additional direct gap of 6.3 eV at the Γ point.

Authors:
; ; ;  [1];  [2]
  1. Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)
  2. Department of Chemistry, University College London, Gordon Street WC1H 0AJ (United Kingdom)
Publication Date:
OSTI Identifier:
22303514
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 105; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM NITRIDES; COMPUTERIZED SIMULATION; CORRECTIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY-LOSS SPECTROSCOPY; EV RANGE; MAGNESIUM COMPOUNDS; NITROGEN COMPOUNDS; ORTHORHOMBIC LATTICES; SILICON COMPOUNDS; TEMPERATURE RANGE 0273-0400 K

Citation Formats

Quirk, J. B., E-mail: james.quirk09@imperial.ac.uk, Råsander, M., McGilvery, C. M., Moram, M. A., and Palgrave, R. Band gap and electronic structure of MgSiN{sub 2}. United States: N. p., 2014. Web. doi:10.1063/1.4896134.
Quirk, J. B., E-mail: james.quirk09@imperial.ac.uk, Råsander, M., McGilvery, C. M., Moram, M. A., & Palgrave, R. Band gap and electronic structure of MgSiN{sub 2}. United States. doi:10.1063/1.4896134.
Quirk, J. B., E-mail: james.quirk09@imperial.ac.uk, Råsander, M., McGilvery, C. M., Moram, M. A., and Palgrave, R. Mon . "Band gap and electronic structure of MgSiN{sub 2}". United States. doi:10.1063/1.4896134.
@article{osti_22303514,
title = {Band gap and electronic structure of MgSiN{sub 2}},
author = {Quirk, J. B., E-mail: james.quirk09@imperial.ac.uk and Råsander, M. and McGilvery, C. M. and Moram, M. A. and Palgrave, R.},
abstractNote = {Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN{sub 2} is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN{sub 2} (indirect) and AlN (direct) using the Heyd-Scuseria-Ernzerhof approximation. Correction with respect to the experimental room-temperature band gap of AlN indicates that the true band gap of MgSiN{sub 2} is 6.2 eV. MgSiN{sub 2} has an additional direct gap of 6.3 eV at the Γ point.},
doi = {10.1063/1.4896134},
journal = {Applied Physics Letters},
issn = {0003-6951},
number = 11,
volume = 105,
place = {United States},
year = {2014},
month = {9}
}