Interrelationship of bonding strength with structural stability of ternary oxide phases of MgSnO3: A first-principles study

We have studied the Ilmenite, Perovskite and LiNbO3 type crystal structures of ternary oxide MgSnO3 by first-principles methods using density functional theory (DFT) beyond. conclude that in is both mechanically dynamically stable, whereas Ilmenite are stable but unstable. Vibrational stability warrants some distortion octahedra caused due to strength bonding between atom pairs Sn–O structure. Similarly, require a higher number Mg–Sn (Mg–Mg, Sn–Sn, O–O Mg–O) bonds respectively. can be used as window layers featuring large bandgap 5.22 eV 3.88 respectively, along with lower absorption coefficient reflectivity. Likewise, structure 2.55 deployed an absorber layer traps green light solar irradiation tandem cells. has lowest charge carrier effective masses among all MgSnO3. shows high hardness 56.5 GPa. It should tested experimentally applications requiring super-hard materials.