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

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
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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