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.

Dirac semimetallic Janus Ni-trihalide monolayer with strain-tunable magnetic anisotropy and electronic properties

“…In Table 3, the length of Ni-Cl bond is 2.30 Å after considering the DFT-D3 dispersion correction method, which is consistent with the literature description. 42 The total magnetic moment of each cell is 2 m B , the calculated magnetic moment of each Ni atom is 1.152 m B . The non-zero total magnetic moment can be used to determine the FM ground state, which is primarily derived from Ni atoms.…”

Theoretical studies on electronic, magnetic and optical properties of two dimensional transition metal trihalides

“…This is a crucial parameter for transport calculation and can be extrapolated from electronic band structure. The values of effective mass of electron (hole) are 0.28 m e (0.23 m e ) and 0.95 m e (6.10 m e ) for spin up and spin down channel respectively [89]. However for other NiX 3 structures, effective mass calculation and relevant transport calculation have not been performed yet.…”

Polymorphism in Post-Dichalcogenide Two-Dimensional Materials

“…Motivated by the search for candidates that show the quantum anomalous Hall (QAH) effect at room temperature, Ni, Pt, and Pd halides have recently been studied computationally. All NiY 3 monolayers were identified to be intrinsic Dirac half-metals with high mobility and high-temperature ferromagnetism, which are requirements for the room-temperature QAH effect. − Similarly, PdCl 3 has been predicted to be a Dirac half-metal with a high Curie temperature in the monolayer form and predicted to transition to a half-metal in the bilayer form and a ferromagnetic metal with increasing number of layers . Monolayers of palladium and platinum bromides and iodides have also been identified as ferromagnetic semiconductors and candidates for the high-temperature QAH effect .…”