研究目的
Investigating the electronic properties of the [Ba(Mo1/2,Mg1/2)O3]x-[BaTiO3]1?x solid solution derived from barium titanate as a potential candidate for use in photovoltaic devices, focusing on the bandgap and its origin.
研究成果
The [Ba(Mo1/2,Mg1/2)O3]x-[BaTiO3]1?x solid solutions are promising candidates for transparent photovoltaics due to their suitable bandgap and spontaneous polarization. The 25BMM-75BTO composition is particularly promising for TPV applications.
研究不足
The study is based on computational models and may not fully capture all experimental conditions and variations. The potential for experimental realization of the BMM-BTO solid solutions is suggested but not confirmed.
1：Experimental Design and Method Selection:
First-principles calculations were used to investigate the electronic properties of the solid solution. The Quantum ESPRESSO (QE) package was utilized for ionic relaxation, and the FHI-aims package was used for all-electron bandgap evaluation with the HSE06 hybrid exchange-correlation functional.
2：Sample Selection and Data Sources:
The study focused on different possible Mo and Mg contents, arrangements, and phases of [Ba(Mo1/2,Mg1/2)O3]x-[BaTiO3]1?x.
3：List of Experimental Equipment and Materials:
Computational tools included the Quantum ESPRESSO package and the FHI-aims package.
4：Experimental Procedures and Operational Workflow:
Ionic relaxation was performed using the QE package. Bandgap evaluation was done using the HSE06 hybrid exchange-correlation functional for selected structures.
5：Data Analysis Methods:
The bandgap energies were calculated along the k-points path of Γ → X → M → Γ → R → M. The LDA and HSE06 bandgap energies were compared to estimate accurate bandgap energies.
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