Thermoelectric properties of Janus AsSBr monolayer from first-principles study

We systematically reported some properties of the AsSBr monolayer about the electronic structure, lattice thermal conductivity, thermal transport properties and thermoelectricity. There is no imaginary frequency in phonon dispersion, indicating that the AsSBr monolayer is dynamically stable. It is found the AsSBr monolayer is an indirect bandgap semiconductor with the bandgap 1.47 eV and 2.07 eV at PBE and HSE06 levels, respectively. For the first time, the lattice thermal conductivity K-L of the AsSBr monolayer is calculated to be 1.34 W/m K at 300 K. To reveal the origin of lower lattice thermal conductivity, the group velocity, scattering rate, and Gruneisen parameter gamma are discussed. Combined with the calculated thermal transport properties, the ZT values at temperatures ranging from 300 K to 900 K are obtained. At 900 K, the optimal ZT value of the p-type AsSBr monolayer is 0.91, indicating that the p-type AsSBr monolayer has prominent application in the thermoelectric field.