HSE hybrid functional calculation of band gap deformation potential in MgGeN2

The MgGeN2 has been proposed as an alternative wide band gap semiconductor of III-N due to its flexibility in electronic property engineering. In this work, we calculated the relative deformation potential of band gap (ag ) in MgGeN2 comparing with those in the well-known binary semiconductors such as GaN and ZnO which possess very close lattice parameters of MgGeN2. The calculations were performed by using the density functional theory (DFT) with Heyd-Scuseria-Ernzerhof hybrid functional (HSE) approach. As the results, the ag of MgGeN2 is predicted as -5.37 eV, which is between those of GaN (-7.45 eV) and ZnO (-2.67). This ag is useful for advanced study in band alignment, which is crucial quantity in all optoelectronic devices using semiconductor heterostructures.