Thermoelectric properties of new heterobilayers of Janus-type Noble-Metal Chalcogenides materials

Janus and non-Janus monolayers are one of the transformations of the 2D materials viz present an exceptional opportunity to control and manipulate their physical properties. Herein, we predict the two-dimensional of noble-Metal Chalcogenides (NMCs) materials A₂B (A = Ag, Au and B = S, Se) heterobilayes (HtBLs) through first-principles calculations. The Ab initio molecular dynamics simulations demonstrate that these monolayers possess excellent dynamic and mechanical stabilities. According to that, a combination of Janus and non-Janus of NMCs monolayers (MLs) and HtBLs. High optical absorption of around 4.5×10⁵ cm^-1 and high anisotropic carrier mobility of ~10⁵ cm² V^-1s^-1 is observed, which indicates that they may shine in the next generation of electronic and optoelectronic devices. All of these explorations not only enhance the types of 2D materials but also provide a structural reference for designing new MLs on the molecular level. The band gap values of a and b phases calculated at the HSE06 level are between 1.35 and 3.70 eV. The calculated lattice thermal conductivity of Ag₂S (about 0.57 W m^-1K^-1) is low while the electrical conductivities and Seebeck coefficients are high at room temperature. Thus, the properties of these combinations show a high potential for thermoelectric applications.