Band gap renormalization and indirect optical absorption in MgSiN$_2$ at finite temperature (2108.07545v2)

Abstract: We investigate the temperature effect on the electronic band structure and optical absorption property of wide-band-gap ternary nitride MgSiN$_2$ using first-principles calculations. We find that electron-phonon coupling leads to a sizable reduction in the indirect gap of MgSiN$_2$, which is indispensable in understanding the optoelectronic properties of this material. Taking the band gap renormalization into account, the band gap of MgSiN$_2$ determined by the quasiparticle GW0 calculations shows good agreement with recent experimental result. The predicted phonon-assisted indirect optical absorption spectra show that with increasing temperature the absorption onset undergoes a red-shift. Our work provides helpful insights to the nature of the band gap of MgSiN$_2$ and facilitates its application in ultraviolet optoelectronic devices.