Thermoelectric response of anti-fluoride Sr2Ge semiconducting material: A first-principles study

Abstract

The structural, electronic and thermoelectric properties of anti-fluride Sr2Ge semiconductor compound have been examined using density functional theory with the generalized gradient approximation (GGA). The structural properties such as lattice parameter (a0), bulk modulus (B) and pressure derivative of bulk modulus (B’) are found to be good agreement with previous reported results. The electronic properties have been analyzed from electronic band structure and density of states (DOS) which reveal that Sr2Ge is semiconductor with direct band gap at X-point. The value of energy band gap (Eg) also shows good agreement with available result. The thermoelectric behavior has been explored in terms of electrical conductivity (σ/τ), electronic thermal conductivity (κe/τ) and Seebeck coefficient (S). The positive Seebeck coefficient indicates that holes are active and responsible to generate electrical conduction.