Band gap and electronic structure of MgSiN2

Quirk, J. B. and Råsander, M. and McGilvery, C. M. and Palgrave, R. and Moram, M. A.

Abstract.

Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN2 is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN2 (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 MgSiN2 is 6.2 eV. MgSiN2 has an additional direct gap of 6.3 eV at the Γ point.

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Department of Materials
Imperial College London
Royal School of Mines
Exhibition Road
London, SW7 2AZ - UK