Mechanical, Optical and Thermoelectric Properties of Janus BiTeCl Monolayer

Abstract

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 (~10${}^3$ cm${}^2$V${}^{-1}$s${}^{-1}$) 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 (${\hat{I}}^3$), a low value of phonon group velocity (vg), and very little phonon scattering time ($\ddot{I}{„}_p$) 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.

21 pages, 7 figures, Journal of Physics and Chemistry of Solids, 2022