首页|Tunable properties of the stable SiSeS Janus monolayer under biaxial strain: First-principles prediction

Tunable properties of the stable SiSeS Janus monolayer under biaxial strain: First-principles prediction

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  • NSTL
  • Elsevier
The electronic structure, optical and thermoelectric properties of Janus T-phase SiSeS monolayer under biaxial strain have been analyzed using the first-principles calculations. Our calculations identified the Janus T-phase SiSeS monolayer as an indirect semiconductor with an energy band gap of 0.77 eV at the equilibrium state, which can be tuned effectively through a biaxial strain. The band gap tends to decrease slowly when the large compression biaxial strains are applied. It is of interest that a semiconductor-metal phase transition was obtained under biaxial compression strain of -8%. Moreover, the optical properties rise under biaxial strain with an enhanced absorption coefficient in the infrared region. Interestingly, the compressive biaxial strain combined with p-type doping in the Janus T-phase SiSeS monolayer produced a large electronic figure of merit (ZT(e)) of 7.0 at 300 K. The predicted results show the potential applications of Janus T-phase SiSeS monolayer for optoelectronic and thermoelectric devices.

Novel Janus T-phase SiSeS monolayerBiaxial strainFirst-principles calculationsOptical and thermoelectric propertiesAbsorption coefficientFigure of meritGENERALIZED GRADIENT APPROXIMATIONLATTICE THERMAL-CONDUCTIVITYOPTICAL-PROPERTIESTRANSITIONPHOSPHORENEZRSSE

Zanouni, Mohamed、Marjaoui, Adil、Tamerd, Mohamed Ait、Aouni, Abdessamad、Diani, Mustapha

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Abdelmalek Essaadi Univ

Mohammed V Univ

2022

10.1016/j.ijleo.2022.169123

Optik

Optik

EISCI
ISSN：0030-4026
年,卷(期)：2022.261
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