Work

A DFT-based insight into the mechanical, structural, thermoelectric and optoelectronic attributes of Cs 2 YCuX 6 (X = Br, I) double perovskites for green energies

Year: 2024

Type: article

Abstract: Future investigations could benefit from halide perovskite structures due to their ecologically neutrality and bandgap tunability. In this work, we have investigated theoretically the physical attributes of Cs 2 YCuX 6 (X = Br, I) with the help of FP-LAPW technique. Both compounds exhibits thermodynamically, dynamic and structural stability confirmed through formation energies, phonon and volume optimization curves. Isotropic nature is reveled for Cs 2 YCuBr 6 , while anisotropic behavior is observed for Cs 2 YCuI 6 . The mechanical properties further disclose that these materials are ductile. For Cs 2 YCuBr 6 and Cs 2 YCuI 6 , the electronic attributes show indirect band gaps of 2.37 eV and 2.16 eV, respectively. The addition SOC effect leads to a small impact on the electronic structure of these halides. Materials with a high absorption rate in the ultraviolet region may find application in optoelectronic devices that rely on this spectrum of light. The examined transport characteristics depict the high ZT values of 0.75 and 0.77 for Cs 2 YCuBr 6 and Cs 2 YCuI 6 , respectively. This study emphasizes the potential of Cs 2 YCuX 6 (X = Br, I) for high-performance ultraviolet optoelectronic devices and thermoelectric applications, rendering them interesting options for renewable energy technology.

Source: Physica Scripta

DOI: 10.1088/1402-4896/ada189