Ab initio calculations of intrinsic defects in ZnSb

Thermoelectric materials are capable of interconverting heat and electricity. The most efficient thermoelectric materials are heavily doped semiconductors, and hence they can be either n- or p-type. ZnSb has recently been predicted by theoretical calculations to be a good n-type thermoelectric material. However, synthesis produces p-type materials. Intrinsic point defects have been investigated as a possible origin using ab initio calculations. Negatively charged Zn vacancies are found to have a low formation energy, and an intrinsic p-type behavior is predicted.