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Mechanical, optical and thermoelectric properties of Janus BiTeCl monolayer
(Elsevier Ltd, 2022-04-29T00:00:00) Chauhan, Poonam; Singh, Jaspreet; Kumar, Ashok
We 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. � 2022