First-principles calculations to investigate structural, elastic, electronic and optical properties of lead-free perovskite derivatives Cs2SeX6 (X=Cl, Br, I)
Source abstract
Abstract
Abstract In this paper, the structural, elastic, electronic and optical properties of lead-free perovskite derivatives Cs2SeX6 (X = Cl, Br, I) were studied based on first-principles. The results show that the structures of these perovskite derivatives are stable and they are all anisotropic materials. The three perovskite derivatives Cs2SeX6 (X = Cl, Br, I) are all indirect band gap semiconductors, and the band gap values are 3.28 eV, 2.66 eV and 1.69 eV, respectively. Among the three perovskite derivatives, Cs2SeI6 has not only a suitable band gap, but also a smaller carrier mass, a better absorption spectrum and a larger dielectric function in the visible region. Therefore, the perovskite derivative Cs2SeI6 has the best photoelectric properties. Due to the suitable bandgaps and excellent light absorption, the perovskite derivative Cs2SeI6 can be used as potential photoelectric absorption layer materials of solar cells, while Cs2SeCl6 and Cs2SeBr6 have the potential to develop as other optoelectronic devices.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Perovskite Materials and Applications · Chalcogenide Semiconductor Thin Films · Solid-state spectroscopy and crystallography
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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