SNi公司
钙钛矿(结构)
正交晶系
电子结构
吸收光谱法
态密度
化学
材料科学
分子物理学
计算化学
结晶学
凝聚态物理
晶体结构
物理
光学
生物化学
水解
酸水解
作者
Nguyen Thi Han,Vo Khuong Dien,Ming‐Fa Lin
标识
DOI:10.1002/pssr.202300020
摘要
Using first‐principles calculations, a study on the electronic and optical characteristics of perovskite solar cells containing the orthorhombic phases CH 3 NH 3 SnI 3 and CH(NH 2 ) 2 SnI 3 is conducted. The analysis includes the examination of relaxed geometry structures, electronic band structures, charge density distributions, and van Hove singularities in the density of states to thoroughly examine the orbital hybridizations in chemical bonds. The optical properties of the materials with and without excitonic effects by analyzing dielectric functions, energy loss functions, absorption coefficients, and reflectance spectra are also studied. The findings identify the close connections between the initial and final orbital hybridizations, as well as prominent optical excitations. Based on the computational predictions, It is believed that lead‐free materials such as CH 3 NH 3 SnI 3 and CH(NH 2 ) 2 SnI 3 are promising candidates for photovoltaic applications and are worth experimental testing.
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