A theoretical prediction of novel Janus NiSX (X = O, Se, Te) Monolayers: Electronic, optical, and thermoelectric properties

Using density functional theory and semi-classical Boltzmann transport theory were employed to investigate the electronic structure, phononic and optical properties, dynamic stability, and thermoelectric characteristics of Janus NiSX (X = O, Se, Te). The electronic band structure of NiSTe indicates metallic behavior while NiSO and NiSSe show semiconducting features with indirect bandgap. Phononic properties and dynamic stability analyses reveal the stability of Janus Ni compounds. These compounds can be utilized as promising wave reflectors in the infrared (IR) range. Moreover, NiSO and NiSSe are good optical absorbers in the range of far ultraviolet (FUV). NiSTe exhibits isotropic absorption in the visible as well as FUV ranges. Thermoelectric calculations at room temperature show high Seebeck coefficients of 650 and 550 µV/K for NiSO and NiSSe, respectively. The large power factor of 20.83 × 1010 and 25.16 × 1010 W/msK2 are respectively found for n-type NiSO and NiSSe. The results suggest NiSO and NiSSe as promising thermoelectric materials with figure of merit of one (ZT ∼ 1). Consequently, NiSO and NiSSe can serve as efficient alternatives to conventional thermoelectric devices. The results of the current research can be used in the design of novel nanoelectronic devices as well as providing an excellent database for future studies.