Thermal conductivity of magnesium selenide (MgSe)–A first principles study

Wide bandgap semiconductor has recently attracted attraction for power electronics, thermoelectric and high temperature applications. Magnesium Selenide (MgSe) is a wide extensively studied its electronic, magnetic, optical structural properties. In this work, we report the length dependence lattice thermal conductivity of magnesium selenide with different crystallographic phase; zincblende (ZB), rocksalt (RS), wurtzite (WZ) nickel arsenic (NiAs) using first principles computations. Our calculations results shows low MgSe kNiAs < krocksalt kwurtzite kzincblende. We systematically investigated elastic constants, phonon frequencies, scattering rate mode contribution conductivity. room 4.54 Wm−1K−1 NiAs phase due to strong phonon–phonon 21.27 Wm−1 K−1 structure very arising from bandgap. elucidate that MgSe(NiAs) compounds MgSe(ZB) will be promising material applications management systems respectively.