Chauhan, PoonamSingh, JaspreetKumar, Ashok2024-01-212024-08-132024-01-212024-08-132022-04-2922369710.1016/j.jpcs.2022.110758https://kr.cup.edu.in/handle/32116/3712We report mechanical, optical and thermoelectric properties of recently fabricated Janus BiTeCl monolayer using density functional and semi-classical Boltzmann transport theory. Janus BiTeCl monolayer exhibits a direct bandgap, high carrier mobility (?103 cm2V?1s?1) and high optical absorption in the UV�visible region. The mechanical behavior of the Janus BiTeCl monolayer is nearly isotropic having an ideal tensile strength ?15 GPa. The higher value of the Gruneisen parameter (?), a low value of phonon group velocity (vg), and very little phonon scattering time (?p) lead to low lattice thermal conductivity (1.46 W/mK) of Janus BiTeCl monolayer. The combined effect of thermal conductivity and electronic transport coefficients of Janus BiTeCl monolayer results in the figure of merit (ZT) in the range of 0.43�0.75 at 300�500 K. Our results suggest Janus BiTeCl monolayer be a potential candidate for optoelectronic and moderate temperature thermoelectric applications. � 2022en-USBismuth compoundsChlorine compoundsDensity functional theoryLight absorptionPhononsStatistical mechanicsTellurium compoundsTensile strengthThermal conductivityThermoelectric equipmentThermoelectricityBoltzmann transport theoryDensity functionalsHigh carrier mobilityIdeal tensile strengthsIsotropicsMechanical behaviorOptical-Thermoelectric propertiesUV-visibleVisible regionMonolayersArticlehttps://linkinghub.elsevier.com/retrieve/pii/S002236972200186X