| Autor: |
G Ajay, M Mohamed Sheik Sirajuddeen, V Ashwin |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
|
| Zdroj: |
Chemical Physics Impact, Vol 8, Iss , Pp 100431- (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2667-0224 |
| DOI: |
10.1016/j.chphi.2023.100431 |
| Popis: |
In this article, the structural, electronic, and optical properties of lead-free cubic halide perovskite RbSrI3 are investigated by the first principles method that employs the density functional theory (DFT). This study implements the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE-GGA) as the exchange-correlation potential. The structural stability of the compound is calculated using the Murnaghan equation of state, and the band structure calculations show the presence of a wide indirect bandgap of 3.32 eV. The optical response of the compound over the energy spectrum of 0–12 eV is studied and the compound exhibits good reflectance of 30.73 % at 7.66 eV and absorption of 112.45 × 104 cm−1 at 11.74 eV in the ultraviolet region. The values of reflectivity R(ω) and absorption coefficient α(ω) indicate that the compound shows potential in the fabrication of UV-related optoelectronic devices. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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