Band gap and electronic structure of MgSiN_2

摘要

Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN_2 is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN_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_2 is 6.2 eV. MgSiN_2 has an additional direct gap of 6.3 eV at the Γ point.