Band gap and electronic structure of MgSiN{sub 2}

Journal Article · Mon Sep 15 00:00:00 EDT 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4896134· OSTI ID:22303514

Råsander, M.; McGilvery, C. M.; Moram, M. A. ^[1]; Palgrave, R. ^[2]

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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)

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.

• OSTI ID: 22303514
• Journal Information: Applied Physics Letters, Vol. 105, Issue 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

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