First-principles study of electronic structure and point defects in higher manganese silicide Mn4Si7

Point defects play a crucial role in determining the physical properties of solid-state semiconductor materials. However, theoretical investigations dedicated to point defects in higher manganese silicides (HMSs), promising thermoelectric materials composed of earth-abundant and eco-friendly elements, are surprisingly absent in the literature. Here, using first-principles calculations we systematically investigate the intrinsic and extrinsic point defects in a HMS, Mn