LAUSR

By employing the first-principles-based transport theory, we investigate the thermoelectric performance based on the structural and electronic properties of NiCl3 monolayer. The NiCl3 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, NiCl3 monolayer processes the optimum power factor of 4.97 mWm−1 K−2, the lattice thermal conductivity of 1.89 Wm−1 K−1, and the dimensionless figure of merit of 0.44 at room temperature under reasonable carrier concentration, indicating that NiCl3 monolayer may be a potential matrix for promising thermoelectrics.