研究目的
Investigating the efficiency of earth-abundant chalcogenide photovoltaic materials buffered with CdS, focusing on the limiting effect of band alignment.
研究成果
The study concludes that when buffering CBC absorbers with CdS, the conduction band offset adopts a harmful cliff-like conformation, which limits the conversion efficiency of the device. It suggests the need for alternative buffer materials that form a type-I band alignment with these absorbers.
研究不足
The study is limited by the computational expense of interface calculations and the lack of knowledge on orientation relationships between two compounds present at the interface. Additionally, the study assumes specific interface orientations which might not exist in real samples.
1：Experimental Design and Method Selection:
The study employs first-principles calculations within the framework of DFT using the Vienna ab-initio simulation package. The range-separated Heyd–Scuseria–Ernzerhof (HSE) hybrid functional was used for bulk calculations.
2：Sample Selection and Data Sources:
The study focuses on Cu2–II–IV–VI4 (II = Sr, Ba; IV = Ge, Sn; VI = S,Se) materials and CdS buffer.
3：List of Experimental Equipment and Materials:
Computational tools and software for DFT calculations.
4：Experimental Procedures and Operational Workflow:
Ionic positions were allowed to relax until residual forces were below 10 meV ??
5：Γ-centered k-point grids were used for sampling Brillouin zones. Data Analysis Methods:
Band alignments were calculated using core level energies and the macroscopic average of the electrostatic potential.
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