Band gap and electronic structure of MgSiN₂ determined using soft X‐ray spectroscopy and density functional theory

We present a study of MgSiN 2 using soft X‐ray absorption and emission spectroscopy which directly probe the partial density of states. MgSiN 2 is new as a host lattice for luminescence materials and used in phosphor‐converted light‐emitting diodes. We compare our measurements to our full potential, all electron density funtional theory calculations. We find excellent agreement between experiment and theory and the band gap of MgSiN 2 is measured to be 5.6 ± 0.2 eV in agreement with our calculated value of 5.72 eV. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)