Mechanical, optical and thermoelectric properties of Janus BiTeCl monolayer

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 (gamma), a low value of phonon group velocity (v(g)), and very little phonon scattering time (tau(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.