Structural, electronic and mechanical properties of SnTe and selenium doped SnTe-Ab initio study

Abstract

This study describes structural, electronic and mechanical properties of SnTe and SnTe0.5Se0.5 compound by using the spin-polarized full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The structural parameters, density of states and band structure have been analyzed using the generalized gradient approximation (GGA). The calculated density of states (DOS) of these compounds is discussed in terms of contribution from various s, p and d-states of the constituent atoms. The computed elastic constants indicate that SnTe and SnTe0.5Se0.5 are mechanically stable. Also, Bulk modulus, Shear modulus, Young’s modulus, Poison’s ratio and Hardness were investigated.