无机新型立方化物矿Sr3AsI3:应变激活的电子和光学特性
Avijit Ghosh1, Md Ferdous Rahman1,2, Md Rasidul Islam3
1Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh.
Heliyon
|September 1, 2023
概括
这项研究探讨了压力如何影响太阳能电池的无机矿Sr3AsI3. 压缩应变降低了带隙,而拉伸应变稍微增加了带隙,显示了能源应用的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学计算化学
背景情况:
- 无机矿由于其独特的特性,对太阳能技术具有前景.
- 了解应变效应对于优化矿太阳能电池性能至关重要.
研究的目的:
- 研究压力和拉力应变对Sr3AsI3矿的影响.
- 在应变下分析结构,光学和电气性能的变化.
- 评估Sr3AsI3对于太阳能电池应用的适用性.
主要方法:
- 采用了第一原则密度函数理论 (FP-DFT).
- 计算结构,电子和光学性能.
- 评估了应变和旋转轨道合 (SOC) 的影响.
主要成果:
- 无应力Sr3AsI3具有1.265 eV (1.212 eV与SOC) 的直接带隙.
- 压缩应变减少了带隙;拉伸应变稍微增加了它.
- 光学特性表明强烈的可见光吸收;应变导致介电常数中的红移/蓝移.
结论:
- 在应力下,Sr3AsI3表现出可调节的电子和光学特性.
- 该材料显示了太阳能电池应用的巨大潜力.
- 应变工程为优化矿太阳能电池中的光管理提供了一条途径.
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