对于全无机Cs的结构稳定性,光学特性和PCE的DFT调查(Pb/Sn) X哈利德佩罗夫斯基特
Bo Zhang1,2, Guanghui Lei1,2, Shuyue You1,2
1School of Materials Science and Engineering, Tianjin Chengjian University, Tianjin 300384, PR China.
Inorganic chemistry
|February 8, 2024
概括
这项研究比较了18种用于太阳能电池应用的全无机矿,确定了具有合适带间隙的CsSnCl3,玛-CsPbI3和CsPbBr3. 经过优化矿结构和异质连接,矿太阳能电池 (PSC) 的功率转换效率 (PCE) 有望提高.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 可再生能源可再生能源是可再生能源.
背景情况:
- 全无机矿由于其强大的无机成分,正在作为轻度收割器引起人们的注意.
- 了解Cs(Pb/Sn) X矿的结构-性质关系对于推进太阳能电池技术至关重要.
研究的目的:
- 系统地比较18 Cs的晶体结构,光学特性,电子结构和功率转换效率 (PCE) 的矿.
- 评估这些矿在矿太阳能电池 (PSC) 中使用的潜力.
主要方法:
- 结晶结构,光学特性 (带间隙,吸收系数) 和电子结构的计算分析.
- 对矿/二硫化物 (WS2) 异质连接的PCE计算.
- 对18种不同的矿化合物和晶体结构进行比较分析.
主要成果:
- 在 CsSnCl3-Pm3̅m (0.96 eV), γ-CsPbI3-Pnma (1.75 eV) 和 CsPbBr3-Pm3̅m (1.78 eV) 中确定了合适的带间隙.
- γ-CsPbI3-Pnma和CsSnI3-P4/mbm表现出优越的可见光吸收能力.
- CsSnI3-Pnma/WS2异构连接实现了14.43%的PCE,理论预测表明进一步改进的潜力.
结论:
- 全无机矿对太阳能转换具有有前途的特性.
- 优化矿材料特性和PSC设备架构 (例如ETL/HTL选择) 是提高PCE的关键.
- 对矿/2D材料异质连接的进一步研究可能会导致高效的PSC.
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