Abstract
The development of materials in two-dimensions has been established as an effective approach to improve their thermoelectric performance for renewable energy production. In this article, we generated monolayers of the orthorhombic structured lead-chalcogenides PbX (X = S, Se, and Te) for room-temperature thermoelectric applications. The Density functional theory and semiclassical Boltzmann transport theory-based computational approaches have been adopted to carry out this study. The band structures of PbX monolayers exhibited narrow indirect bandgaps with a large density of states corresponding to their bandgap edges. Accordingly, substantial electrical conductivities and Seebeck coefficients have been obtained at moderate level doping that has caused significant thermoelectric power factors (PFs) and figures-of-merit (zT) ~1. The single-layered PbX showed anisotropic dispersion of electronic states in the band structure. A relatively lighter effective mass of charge carriers has been extrapolated from the bands oriented in the y-direction than that of the x-direction. As a result, the electrical conductivities and PFs have been observed larger in the y-direction. The optimum PFs recorded for single-layered PbS, PbSe, and PbTe in y-direction amounts to 9.90 × 1010 W/mK2s at 1.0 eV, 10.40 × 1010 W/mK2s at 0.82 eV, and 10.80 × 1010 W/mK2s 0.66 eV respectively. Moreover, a slight increase in p-type doping is found to improve the x-component of the PF, whereas n-type doping has led to improvement in the y-component of PF. Our results show an improved thermoelectric response of PbX monolayer (PbTe in particular) than their bulk counterparts reported in the literature, which indicates the promise of PbX monolayers for nanoscale thermoelectric applications at room temperature.