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关于化物双矿Cs₂AgBX₆ (B = In, Sb; X = F, Cl, Br, I) 的结构,电子和光学性能的第一原则研究

Chol-Jun Yu¹, Il-Chol Ri¹, Hak-Myong Ri¹

¹Computational Materials Design, Faculty of Materials Science, Kim Il Sung University PO Box 76 Pyongyang Democratic People's Republic of Korea cj.yu@ryongnamsan.edu.kp.

|June 1, 2023

概括

全无机化物双矿 (HDPs) 对太阳能电池具有前景. 计算证实了机械稳定性,并确定了基于Cl的化合物的立方相动态稳定性,这表明了潜在的光吸收器应用.

科学领域:

材料科学材料科学材料科学
固态物理固态物理
计算化学的计算化学

背景情况:

全无机化物双矿 (HDP) 是光电子应用的新兴材料,特别是矿太阳能电池 (PSC) 和发光二极管.
了解HDP的基本特性对于设计高效和稳定的设备至关重要.

研究的目的:

通过第一原则计算,研究Cs2AgBX6 (B = In,Sb;X = F,Cl,Br,I) 的结构,弹性,电子和光学特性.
评估这些HDPs作为PSC的光吸收剂的潜力.

主要方法:

基于密度函数理论的第一原则计算.
使用了Heyd-Scuseria-Ernzerhof (HSE06) 混合功能用于电子结构计算.
分析了声子分散,以确定动态稳定性.

主要成果:

在所有研究的化合物中证实了稳定的立方矿结构的形成.
所有化合物都表现出机械稳定性;只有基于Cl的化合物在立方相中具有动态稳定性.
带间隙范围从4.94 eV (X=F) 到0.06 eV (X=I),其中基于In的和基于Sb的HDP分别显示了直接和间接的过渡.
兴奋剂的结合强度随着素原子数的增加而下降.

结论:

Cs2AgBX6高密度金属具有有利的结构和机械性能,可用于潜在的光电子应用.
动态稳定性仅限于立方Cl基化合物,这表明需要考虑特定的材料设计.
可调节带间隙和削弱与较重素的激子结合提供了优化PSC光吸器性能的途径.

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