研究目的
To find a collection of compounds with intrinsic intermediate bands for potential applications in Intermediate Band Solar Cells (IBSCs).
研究成果
The study identified three compounds (Bi2Rh2O7, Ca5FeN6, and OsTb6I10) that maintain a partially filled intermediate band after changes on magnetization and consideration of spin-orbit coupling, showing potential for solar cell applications. The calculated optical spectra indicate that optical transitions among different bands should be occurring, confirming their suitability for IB solar cell applications.
研究不足
The limited stability of intermediate bands in most of the selected compounds can be understood by their rather localized nature, leading to large spin or crystal field splittings. This can turn them into type I or III IBs or no IB materials.
1：Experimental Design and Method Selection:
The methodology involved creating filters to search the AFLOW-ICSD materials database for compounds showing intrinsic intermediate bands. The filters were designed to identify materials with at least one narrow band (maximum width of 1 eV) next to the energy gap.
2：Sample Selection and Data Sources:
The study analyzed all available binary and ternary compounds in the AFLOW-ICSD database, totaling 45,656 entries.
3：List of Experimental Equipment and Materials:
The AFLOW database was used as the source of materials data, with DFT calculations using PAW pseudopotentials with GGA exchange-correlation functionals according to PBE parameterization and also GGA + U for a series of elements.
4：Experimental Procedures and Operational Workflow:
The screening process involved applying a series of filters to the database entries to identify materials with intrinsic intermediate bands. The selected materials were then subject to new calculations using parameters similar to those presented in the AFLOW database, including re-optimizing structural parameters and testing for different spin configurations.
5：Data Analysis Methods:
The analysis focused on identifying materials with partially filled intermediate bands, which are suitable for IBSCs. The study also calculated the imaginary part of the dielectric function for selected compounds to understand their optical properties.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
