Band gap renormalization and indirect optical absorption in MgSiN${}_2$ at finite temperature

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.

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Cited by in corpus (1)

• First-principles study of the bandgap renormalization and optical property of $\beta$-LiGaO${}_2$