Thermoelectric Properties of NiCl₃ Monolayer: A First-Principles-Based Transport Study

Abstract

By employing the first-principles-based transport theory, we investigate the thermoelectric performance based on the structural and electronic properties of NiCl 3 monolayer. The NiCl 3 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 3 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 NiCl 3 monolayer may be a potential matrix for promising thermoelectrics.

Keywords

• two-dimensional transition metal halide
• spin-gapless semiconductor
• thermoelectrics
• power factor
• lattice thermal conductivity
• figure of merit