Structural, elastic, electronic and optical properties of lead free ZnMO3 (M = Ge, Sn) perovskites from first principles investigation

Abstract

The structural, elastic, mechanical, electronic and optical properties of lead free noncentrosymmetric ZnMO3 (M = Ge, Sn) have been studied using density functional theory based simulation methods. The optimized lattice parameters were compared with reported experimental and theoretical values and were found good agreement. The compounds are mechanically stable satisfying the Born criteria of single crystal elastic constants. Some important mechanical properties were investigated from calculated single crystal elastic constants. Young's moduli were found to be 262.30 GPa for ZnGeO3 and 179.70 GPa for ZnSnO3. Electronic band structure together with total and orbital resolved Density of States (DOS) have been revisited which reveal that, both are direct band gap semiconductors and should be potential materials for optoelectronic applications. The optical properties have been studied in detail.