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Optical properties ofCsCu2X3(X=Cl,Br,andI): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation
Physical Review Materials ( IF 3.4 ) Pub Date : 2020-09-17 , DOI: 10.1103/physrevmaterials.4.095402
Jiuyu Sun , Carsten A. Ullrich

The cesium copper halides CsCu2X3 (X=Cl, Br, and I) are a class of all-inorganic perovskites with interesting and potentially useful optical properties, characterized by distinct excitonic features. We present a computational study of the optical absorption spectra of CsCu2X3, comparing time-dependent density-functional theory (TDDFT) and the Bethe-Salpeter equation (BSE), using GW quasiparticle band structures as input. The TDDFT calculations are carried out using several types of global hybrid exchange-correlation functionals. It is found that an admixture of nonlocal exchange determined by the dielectric constant produces optical spectra in excellent agreement with the BSE. Thus, hybrid TDDFT emerges as a promising first-principles approach for excitonic effects in solids.

中文翻译:

CsCu2X3(X = Cl,Br,I)的光学性质:基于时间的混合密度泛函理论与Bethe-Salpeter方程的比较研究

卤化铯铜 铜铜2X3 X=   一世是一类具有有趣且潜在有用的光学性质的全无机钙钛矿,其特征在于明显的激子特性。我们提出了一个计算研究的光学吸收光谱铜铜2X3,比较时间相关的密度泛函理论(TDDFT)和Bethe-Salpeter方程(BSE), Gw ^准粒子带结构作为输入。TDDFT计算是使用几种类型的全局混合交换相关函数进行的。发现由介电常数确定的非局部交换的混合物产生与BSE极好的一致性的光谱。因此,混合TDDFT成为一种有前途的固体激子效应原理。
更新日期:2020-09-18
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