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Updated: Dec 27, 2025

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Thermoelectric Properties of NiCl3 Monolayer: A First-Principles-Based Transport Study
Jing Liu1, Xiaorui Chen1, Yuhong Huang1
1School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
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.
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