| Abstract Scope |
We have investigated the Ilmenite, Perovskite and LiNbO3 type crystal structures of ternary oxide MgSnO3 by ab-initio methods using density functional theory (DFT) and beyond. We deduce that MgSnO3 in Ilmenite and Perovskite structures are mechanically stable but dynamically unstable, however, LiNbO3 type is both mechanically and dynamically stable. Vibrational stability in MgSnO3 expects some distortion in octahedra because of the strength of bonding between the atom pairs Sn-O in LiNbO3 type structure. Similarly, Ilmenite and Perovskite structures demand a higher number of Mg-Sn and (Mg-Mg, Sn-Sn, O-O and Mg-O) bonds respectively. Ilmenite and LiNbO3 type structures can be utilized as window layers highlighting a large bandgap of 5.22 eV and 3.88 eV respectively, in addition to a lower absorption coefficient and reflectivity. Likewise, Perovskite structure with a bandgap of 2.55 eV can be used as an absorber layer that captures green light of solar irradiation in tandem solar cells. |