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arXiv · 2007.13711

Optical properties of CsCu$_2$X$_3$ (X=Cl, Br and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation

Jiuyu Sun·Carsten A. Ullrich
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Abstract

The cesium copper halides CsCu$_2$X$_3$ (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 CsCu$_2$X$_3$, 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.

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Jiuyu Sun, Carsten A. Ullrich. 2020-07-27. Optical properties of CsCu$_2$X$_3$ (X=Cl, Br and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation. https://doi.org/10.1103/physrevmaterials.4.095402

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