期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 216, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2022.111857
关键词
Li rich; Perovskites; Super alkali; First-principle
This paper investigates a new type of super alkali perovskite Li4NBI3 and explores its geometric structures, thermodynamic stability, electronic properties, transport properties, mechanical properties, and optical absorption properties. The results show that these perovskites have high mobility, ductility, and strong light absorption, making them potential candidates for new energy materials.
It is an important research goal to find new environment-friendly and stable materials for sustainable and green energy applications. This paper reports a new type of super alkali perovskite Li4NBI3 (B = Ge, Sn, or Pb) with high mobility that was designed and studied by using the first-principle calculation method based on density functional theory. The geometrical structures, thermodynamic stability, electronic properties, transport properties, mechanical properties, and optical absorption properties of Li4NBI3 perovskites were calculated. The effects of the super alkali cluster Li4N on the structure and electronic properties of these perovskites were investigated. The results show that ionic bonds are formed between Li4N and I, and that the local energy state provided by Li4N increases the density of states at the edge of the energy band, which affects the energy band structure and pseudo-bandgap, and further affects the optical absorption coefficient and carrier mobility. Mechanical parameters showed that these three perovskites have high ductility, so they are suitable for making thin films. With high conductivity, strong light absorption, these perovskites are likely to become potential candidates for new energy materials.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据