First-principles study of thermoelectric properties of the bulk and Sb-doped orthorhombic ZnAs and CdAs

ZnAs and CdAs, synthesized in the orthorhombic face, are the focus of this study to establish their electronic and thermoelectric properties. Results based on density functional theory find both materials exhibiting dynamical and mechanical stability, along with low lattice thermal conductivity. Doping with Sb in the arsenide lattice leads to higher charge carrier concentration, which, in turn, enhances its thermoelectric performance significantly. Overall, the results provide insights into potential strategies for improving ZT value by tailoring the charge carrier concentration in the bulk arsenides by doping.