The Group II-IV nitride semiconductors are emerging as promising alternatives to III-nitrides in ultraviolet LED applications. These materials have wurtzite-derived orthorhombic crystal structures and can be obtained by substituting pairs of Group III atoms in a III-nitride for a single Group II atom and a single Group IV atom. MgSiN₂ has been shown to have a large band gap, of similar size as the band gap in wurtzite-structured AlN, and a crystal structure which would make incorporation of MgSiN₂ into existing nitrides technology possible, for example in ultra-violet light-emitting diodes.[i] Here we will present results related to native as well as impurity defects in MgSiN₂ obtained using hybrid density functional calculations.


[i] J. B. Quirk, M. Råsander, C. M. McGilvery, R. Palgrave and M. A. Moram, Appl. Phys. Lett. 105, 112108 (2014), M. Råsander and M. A. Moram, Mater. Res. Express 3, 85902 (2016).