In:
New Journal of Chemistry, Royal Society of Chemistry (RSC), Vol. 45, No. 35 ( 2021), p. 15857-15862
Abstract:
Cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising power conversion efficiency. In this article, we analyze the electronic and optical properties of the orthorhombic CsPbBr 3 and CsPbI 3 with Cmcm space group based on the first-principles calculations, which are rarely studied experimentally and theoretically. In addition, we also analyze the properties of the cubic and orthorhombic CsPbBr 3 and CsPbI 3 with Pm 3̄ m and Pnma space groups for comparison, respectively. The optimized lattice constants of all phases of CsPbBr 3 and CsPbI 3 are in good agreement with the available experimental results. The calculated bandgap values of the cubic CsPbBr 3 and CsPbI 3 , and the orthorhombic ( Pnma ) CsPbBr 3 are in good agreement with the experimental data. The results show that the orthorhombic ( Cmcm ) CsPbBr 3 and CsPbI 3 are direct bandgap semiconductors with bandgap values of 2.358 eV and 2.062 eV, respectively, which are close to the bandgap values of their orthorhombic ( Pnma ) counterparts. In addition, the optical properties in the photon energy range of 0–4 eV indicate that the potential of the orthorhombic ( Cmcm ) CsPbBr 3 and CsPbI 3 as light-absorbing materials is close to that of the orthorhombic ( Pnma ) CsPbBr 3 and CsPbI 3 , respectively.
Type of Medium:
Online Resource
ISSN:
1144-0546
,
1369-9261
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2021
detail.hit.zdb_id:
1472933-7
