使用高效自旋轨道研究的混合化矿的电子和结构性质包括DFT-1/2方法
Mohammad Moaddeli1,2, Mansour Kanani1,2, Anna Grünebohm3
1Department of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz, Iran. mkanani@shirazu.ac.ir.
Physical chemistry chemical physics : PCCP
|September 15, 2023
概括
我们提出了一种高效的DFT-1/2方法,可以准确预测太阳能电池中混合矿的性能. 这种方法改善了带隙计算,这对于优化这些新兴材料至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 固态物理 固态物理
背景情况:
- 混合矿对太阳能电池来说是有前途的,需要精确的计算建模来优化.
- 密度函数理论 (DFT) 对于预测结构性和电子性质至关重要,但标准函数与带隙,特别是旋转轨道合 (SOC) 斗争.
- 现有的包括SOC的方法通常在计算上昂贵,并且缺乏可转移性.
研究的目的:
- 开发和验证混合矿的高效仿真协议.
- 准确预测关键的电子和结构性质,包括带间隙和稳定性.
- 研究不同A-对矿结构和性质的影响.
主要方法:
- 使用基于 DFT-1/2 方法的多步模拟协议.
- 将该方法应用于具有各种A- (FA,MA,Cs) 和混合的APbI3系统.
- 执行了带有和没有旋转轨道合 (SOC) 的计算,以评估其影响.
主要成果:
- DFT-1/2方法提供了一种高效准确的方法来计算带间隙和其他电子属性.
- 证明了A-选择如何影响Pb-I支架,键和结构稳定性.
- 比较了带间隙,带结构,Rashba分裂,Born有效电荷,以及带有和没有SOC的PDOS.
结论:
- DFT-1/2方法为准确的混合矿建模提供了一个计算可处理的解决方案.
- 了解阴离子效应对于调整太阳能电池应用的结构稳定性和电子特性至关重要.
- 准确预测SOC效应对于优化矿太阳能电池性能至关重要.
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