Strain effects on the structural, electronic, optical and thermoelectric properties of <scp>Si₂SeS</scp> monolayer with puckered honeycomb structure: A first‐principles study

Abstract

Abstract In this paper, the first‐principles calculations based on the Density Functional Theory (DFT) have been used to study the effect of strain on the structural, electronic, optical and thermoelectric properties of the puckered Si 2 SeS monolayer. Our calculations show that the puckered Si 2 SeS monolayer has an indirect band gap of 1.30 eV at the equilibrium state, which can be tuned by biaxial strain and the semiconductor–metal phase transition occurs at −10%. Interestingly, a high absorption coefficient exceeds 10 7 cm −1 in the visible light region under compression biaxial strain was predicted. The electronic Figure of merit (ZTe) of puckered Si 2 SeS monolayer reaches 2.55 under the tensile biaxial strain of +6%. The presented results show the promising potential of puckered Si 2 SeS monolayer for optoelectronic and energy conversion applications.