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

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 Si2SeS monolayer. Our calculations show that the puckered Si2SeS 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 107 cm−1 in the visible light region under compression biaxial strain was predicted. The electronic Figure of merit (ZTe) of puckered Si2SeS monolayer reaches 2.55 under the tensile biaxial strain of +6%. The presented results show the promising potential of puckered Si2SeS monolayer for optoelectronic and energy conversion applications. [ABSTRACT FROM AUTHOR]