First principles study of thermal properties of Co-doped single-layer MoS₂ at room temperature

Abstract Group-VI chalcogenides are an attractive choice for sustainable energy applications. Among them, single-layer MoS 2 has emerged as a promising candidate for thermoelectric engineering. Using the BoltzTrap equation in conjunction with density functional theory calculations, the thermoelectric response of a single-layer MoS 2 through co-doping at 300 K is investigated. By achieving stable p-type doping in single-layer MoS 2 through the simultaneous substitution of Mo atoms with stable combinations of Nb-Ta, Nb-V, and Ta-V co-dopant pairs, a relatively three-fold improvement in the thermoelectric response of doped cases is predicted. Additionally, the Nb-Ta-doped case is particularly interesting, offering the option to switch to p-type devices with relatively maximum thermoelectric performance. Finally, there exists an intrinsic robustness in single-layer MoS 2 against p-type doping impurities at room temperature.