基矿A3PX3 (A = Ca, Sr; X = Cl, F) 中的双离子替代:结构,机械,电子和光学特性
Reza Habibpourbisafar1, Fatemeh Nemati2, Elahe Javanshoor3
1Department of Physics, University of Tabriz, University of Tabriz 29 Bahman Boulevard Tabriz, East Azerbaijan, Iran, Tabriz, 51656-98513, Iran (the Islamic Republic of).
概括
本研究使用密度函数理论 (DFT) 探索立方矿 (A3PX3). 阴离子替代调整结构,电子和光学特性,用于潜在的光伏和光电子应用.
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:
- 立方矿 (A3PX3) 是光电子学的有前途的材料.
- 通过阴离子-离子替代的调特性对于材料设计至关重要.
研究的目的:
- 研究A位点 (Ca,Sr) 和X位点 (Cl,F) 替代对A3PX3矿的影响.
- 探索结构,机械,电子和光学属性修改.
- 评估适用于光伏和光电子应用的适用性.
主要方法:
- 综合密度函数理论 (DFT) 的计算.
- 结构优化和电子带结构分析.
- 机械和光学性能评估.
主要成果:
- 在 Sr 和 Cl 替代时观察到格子扩张.
- 在可见光谱 (1.85-2.97 eV) 中可调节的直径带间隙.
- 调节的介电反应,吸收开始和光导率.
- 弹性稳定性得到证实,Ca-F化合物表现出更高的刚性.
结论:
- 双离子替代为A3PX3矿中带隙工程提供了直接的方法.
- 这些矿具有可调节的电子和光学特性.
- 对于光伏和光电子设备来说,A3PX3材料是稳定的,也是有前途的.
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