The Insight on Mg-doping dependent structural, electronic and optical properties of CaTiO3 for solar cell applications: A DFT study Insight on Mg-doping dependent structural
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Abstract
The structural, electronic, and optical properties of pure and Mg-doped CaTiO3 are examined using first-principles calculations based on density functional theory (DFT).Therefore, by employing first principle investigations, one may determine the probable microscopic alteration of the bandgap. In this study, we examine the effects of magnesium doping on the characteristics of CaTiO3 applying ultra-soft pseudo-potential (USP) and generalized gradient approximation (GGA). Doping heavier element in CaTiO3 materials can significantly altered its optical and electrical characteristics which enhances the working of perovskite-based solar cells. It was discovered that both bond length and lattice constants in MgxCa1-xTiO3 were decreasing. Additionally, we observe an intensification in the electrical band gap and Fermi-level also shifted towards valance band. The band gap enhanced from 1.85 to 2.05 eV which indicates blue shift upon the addition of Mg as it is good for solar cells as well as for semiconductor devices. Mg-doping on pure CaTiO3 changed the PDOS that confirmed that dopant had an effect on pure systems. As a result, Mg-doped CaTiO3 changes the system's optical characteristics and also qualifies it as a potential candidate for optoelectronic devices.
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Pakistan Journal Emerging Science and Technologies (PJEST) in collaboration with Govt. Islamia Graduate College Civil Lines Lahore, Pakistan is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
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