带隙
半导体
波长
航程(航空)
材料科学
吸收(声学)
焓
紫外线
光电子学
电子结构
电子能带结构
化学
光学
分子物理学
凝聚态物理
计算化学
热力学
物理
复合材料
作者
Qi-Qi Liang,De‐Yuan Hu,Xian‐Hao Zhao,Tian‐Yu Tang,Hua-Xu Gao,Shi-Quan Wu,Yan-Lin Tang
标识
DOI:10.1016/j.cplett.2022.140127
摘要
In this study, the structure, elastic, electronic and optical properties of anti-perovskites X3SbP (X = Ca, Sr, Ba) are theoretically predicted by first-principles. The stability of X3SbP is confirmed by the elastic constants, negative formation energy and negative formation enthalpy. From the calculation, we know that Ca3SbP, Sr3SbP and Ba3SbP are direct bandgap semiconductors with bandgap values of 1.52 eV, 1.35 eV and 0.98 eV, respectively. Their energy loss and reflectivity are small in the visible light range, indicating that this kind of materials have small loss and reflected energy of light radiation. In addition, these materials have good light absorption ability in the range of ultraviolet and visible wavelengths. These calculated properties indicate that Ca3SbP, Sr3SbP and Ba3SbP are potential candidates for solar cells, detectors and sensors.
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