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Magnesium Selenide (MgSe) is a wide bandgap semiconductor with applicationsin optoelectronics and energy conversion technologies. Understanding thermalconductivity (k) of MgSe is critical for optimum design of thermal transport inthese applications. In this work, we report the temperature and lengthdependence lattice thermal conductivity of magnesium selenide (MgSe) withdifferent crystallographic phases; zincblende, rocksalt, wurtzite and nickelarsenic, using first principles computations. Computations reveal significantdifferences in thermal conductivity (k) of MgSe for different phases. Theobserved trend in thermal conductivities is : kNiAs < krocksalt < kwurtzite <kzincblende. Our first principles calculations show a room temperature low k of4.5 Wm-1K-1 for the NiAs phase and a high k of 20.4 W/mK for wurtzite phase.These differences are explained in terms of a phonon band gap in thevibrational spectra of zincblende and wurtzite phases, which suppressesscattering of acoustic phonons, leading to high phonon lifetimes.

First principles investigation of thermal conductivity in Magnesium Selenide(MgSe) with different crystalline phase