Anisotropic Thermoelectric Materials: Pentagonal PtM₂ (M = S, Se, Te)

We here report a new pentagonal network structure of the PtM₂ (M = S, Se, Te) monolayers with the P2₁/c (no. 14) space group. The electronic structure and thermoelectric properties of the pentagonal PtM₂ monolayers are calculated through the VASP and BoltzTraP codes. We verify their dynamic and thermodynamic stabilities by calculating their phonon spectra and simulating ab initio molecular dynamics. It is found that the new material belongs to the medium-wide indirect band gap semiconductors from the PBE and HSE06 methods. At 300 K, the lattice thermal conductivities (K_l) of the pentagonal PtTe₂ in the x and y directions are the smallest among these three materials, being 1.77 and 5.17 W/m K, respectively. The anisotropic zT values (2.60/1.14) in the x/y direction of the pentagonal PtTe₂ at 300 K are much greater than those of the pentagonal PtSe₂ (1.75/0.82) and the pentagonal PtS₂ (0.58/0.16) at 300 K. Importantly, the p-type pentagonal PtTe₂ also has excellent thermoelectric properties at 600 K, with a zT value of 5.03 in the x direction, indicating that the p-type pentagonal PtTe₂ has a good application potential in the thermoelectric field.