Abstract
Orthorhombic ZnSb has been investigated by means of first-principles calculations. This compound, like many other semiconductors, suffers from an inadequate ab initio description of its electronic properties (especially the width of the bandgap). As a result, its transport properties are also miscalculated. To avoid such disagreement between experimental and theoretical data, the hybrid functional HSE06 has been applied. This paper thus presents a comparison of the structural, electronic, and transport properties of thermoelectric zinc antimonide, calculated using standard density functional theory (DFT) as well as using the HSE06 hybrid functional. By adding a certain amount of exact Hartree–Fock exchange interaction to the DFT description, it is possible to improve the accuracy of the results. We prove that the HSE06 method provides a good compromise between accuracy and computational cost, and leads to a better description of the electronic and transport properties.