First-Principles Investigation of Mn-Doped BaSnO3 Perovskites for Enhanced Optoelectronic Performance

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Original abstract

Abstract The fundamental characteristics of ABO3 perovskite oxides can be finely tuned by carefully substituting dopant elements at A and B sites in the lattice structure of the perovskite material. In this study, manganese (Mn) is doped into the lattice structure of BaSnO3 to study the effect of Mn incorporation on the structural, electrical, and optical properties of BaSnO3. The calculations were carried out for BaSn1−xMnxO3 for x = 0, 12.5, 25, and 37.5%. From the structural calculations, it is clear that the lattice parameter linearly decreases with an increase in Mn doping level in the BaSnO3 lattice, from 4.10 Å (x=0%) to 4.03 Å (x=37.5%). The bandgap of pure BaSnO3 is 2.76 eV. A significant decrease in the direct bandgap from 2.76 eV (x=0%) to 1.34 eV (x=37.5%) is observed. The optical absorption coefficient increases significantly, i.e., from 1.96 × 105 cm-1 to 4.79 × 105 cm-1 in the UV region and from 9 × 104 cm-1 to 3.66 × 105 cm-1 in the visible region. The current investigation, therefore, demonstrates that Mn-doped BaSnO3 is a highly promising compound for improving the efficiency of oxides intended for photovoltaic and optoelectronic applications.

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