Thermoelectric Properties of NiCl(3) Monolayer: A First-Principles-Based Transport Study

By employing the first-principles-based transport theory, we investigate the thermoelectric performance based on the structural and electronic properties of NiCl [Formula: see text] monolayer. The NiCl [Formula: see text] monolayer is confirmed to be a stable Dirac spin gapless semiconductor with the linear energy dispersion having almost massless carrier, high carrier mobility and fully spin-polarization. Further, NiCl [Formula: see text] monolayer processes the optimum power factor of 4.97 mWm [Formula: see text] K [Formula: see text] , the lattice thermal conductivity of 1.89 Wm [Formula: see text] K [Formula: see text] , and the dimensionless figure of merit of 0.44 at room temperature under reasonable carrier concentration, indicating that NiCl [Formula: see text] monolayer may be a potential matrix for promising thermoelectrics.