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

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 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.

Strain Engineering of the Electronic and Optical Properties of Predicted Janus CaFBr Monolayer for Potential Use in Optoelectronic Devices: A Density Functional Theory Study

“…[ 28–30 ] Janus group‐IV dichalcogenide monolayered including Ge 2 SSe, SiSeS, puckered Si 2 SeS, and SnSSe monolayers have been systematically studied within the framework of first‐principles calculations. [ 31–35 ] The results show that those monolayers exhibit good thermodynamic stability, which allows them to be used in energy conversion, sensors, and optoelectronic applications. Recently, bismuth‐based 2D Janus monolayers have been successfully fabricated, [ 36 ] with Bi atomic planes stacked in between the atomic planes of Te and Cl/Br atoms.…”

Investigating the Effects of Biaxial Strain on the Electronic, Optical and Thermoelectric Properties of the Puckered Si₂SeTe Monolayer

“…In addition, recent studies demonstrate that strain engineering has been employed to enhance the thermoelectric and optical properties of 2D materials. In a previous work, it was reported that the electronic figure of merit (ZTe) of the puckered Si2SeS monolayer reaches 2.55 under a tensile biaxial strain of 6% [16]. Moreover, using first-principles calculations, the electronic structure, optical and thermoelectric properties of the Janus T-phase SiSeS monolayer have been examined under biaxial strain, and a large electronic figure of merit (ZTe) of 7.0 at 300 K has been found with the combination of compressive biaxial strain and p-type doping in the Janus SiSeS monolayer [17].…”