Electronic and thermoelectric properties of the 2D Cu2FeSnS4: DFT study

Abstract

Based on the density functional theory, the electronic, optical and thermoelectric properties of the Cu2FeSnS4 two-dimensional (2D) structure are investigated. The total energy of unit cell changes the curve in terms of its volume which indicates an equilibrium volume for this compound. The density of states and band structure show that the compound has half-metallic behavior with an electron gap of 0.7[Formula: see text]eV at up spin. The merit coefficient at high spin up to room temperature is in the range of 0.9 and is stable, making it a suitable option for thermoelectric applications.