Investigating the effect of temperature dependent many-body interactions on electronic structures of SnTe in the Matsubara-time domain

Abstract

Abstract Recently, SnTe has gained attention due to its non-trivial topological nature and eco-friendly thermoelectric applications. We report a detailed temperature dependent electronic structure of this compound using DFT and GW methods. The calculated values of bandgaps by using PBEsol and G 0 W 0 methods are found to be in good agreement with the experiment, whereas mBJ underestimates the bandgap. The averaged value of diagonal matrix elements of fully screened Coulomb interaction ( W ̄ ) at ω = 0 eV for Sn (Te) 5p orbitals is ∼1.39 (∼1.70) eV. The nature of frequency dependent W ̄ ( ω ) reveals that the correlation strength of this compound is relatively weaker and hence the excited electronic state can be properly studied by full-GW many-body technique. The plasmon excitation is found to be important in understanding this frequency dependent W ̄ ( ω ) . The temperature dependent electron–electron interactions (EEI) reduces the bandgaps with increasing temperature. The value of bandgap at 300 K is obtained to be ∼161 meV. The temperature dependent lifetimes of electronic state along W–L–Γ direction are also estimated. This work suggests that EEI is important to explain the high temperature transport behaviour of SnTe.