Exploring temperature dependent electron–electron interaction of rocksalt SnS and SnSe within Matsubara-time domain

Abstract

Abstract Both experimental and theoretical studies show non-trivial topological behaviour in native rocksalt phase for SnS and SnSe and categorize these materials in topological crystalline insulators. Here, the detailed electronic structures studies of SnS and SnSe in the rocksalt phase are carried out using many-body GW based theory and density functional theory both for ground states and temperature dependent excited states. The estimated values of fundamental direct bandgaps around L-point using G 0 W 0 (mBJ) are ∼0.27 (∼0.13) eV and ∼0.37 (∼0.17) eV for SnS and SnSe, respectively. The strength of hybridization between Sn 5p and S 3p (Se 4p) orbitals for SnS (SnSe) shows strong k-dependence. The behaviour of W ¯ (ω), which is the averaged value of diagonal matrix elements of fully screened Coulomb interaction, suggests to use full-GW method for exploring the excited states because the correlation effects within these two materials are relatively weak. The temperature dependent electronic structure calculations for SnS and SnSe provide linearly decreasing behaviour of bandgaps with rise in temperatures. The existence of collective excitation of quasiparticles in form of plasmon is predicted for these compounds, where the estimated values of plasmon frequency are ∼9.5 eV and ∼9.3 eV for SnS and SnSe, respectively. The imaginary part of self-energy and mass renormalization factor (Z k (ω)) due to electron–electron interaction (EEI) are also calculated along W–L–Γ direction for both the materials, where the estimated ranges of Z k (ω) are 0.70 to 0.79 and 0.71 to 0.78 for SnS and SnSe, respectively, along this k-direction. The present comparative study reveals that the behaviour of temperature dependent EEI for SnS and SnSe are the almost same and EEI is important for high temperature transport properties.