First-principles calculation of electronic density of states and Seebeck coefficient in transition-metal-doped Si–Ge alloys

High ZT value and large Seebeck coefficient have been reported in the nanostructured Fe-doped Si–Ge alloys. In this work, systems was qualitatively reproduced from computed electronic density of states, where a hybrid functional, HSE06, used for an exchange-correlation as well special quasi-random structure (SQS) disordered atomic configuration. Furthermore, by replacing Fe with other transition metals, such Mn, Co, Ni, Cu, Zn, Au, dopant that produces alloy explored. It found Mn-doped system comparable system.