Azeem, Waqar and Shahzad, Muhammad Khuram and Ali, Tasawar and Wong, Yew Hoong and Sfina, N. (2024) Structural, electronic, mechanical, and optical properties of the lead-free halide perovskites XGeCl<sub>3</sub>(X = Cs, K, and Rb) for the photovoltaic and optoelectronic applications. Chinese Journal of Physics, 89. pp. 1362-1376. ISSN 0577-9073, DOI https://doi.org/10.1016/j.cjph.2023.12.041.
Full text not available from this repository.Abstract
The present investigations into the chloroperovskites CsGeCl3, KGeCl3, and RbGeCl3 are conducted by using the density functional theory-based CASTEP tool with the GGA-PBE method. The space group Pm-3m (221) is used. The computed values of lattice parameters are CsGeCl3: 5.34 & Aring;, KGeCl3: 5.26 & Aring;, and RbGeCl3: 5.29 & Aring;, and also an inverse relationship between volume and density is observed. Total density of states (DOS) and partial density of states (PDOS) calculations are performed to assess the semiconducting properties of the materials. The calculated energy bandgaps, indicative of their direct semiconducting nature are as follows: CsGeCl3: 1.076 eV, KGeCl3: 0.874 eV, and RbGeCl3: 0.952 eV. In the context of mechanical properties, the various mechanical parameters are determined using single-elastic constants, revealing that XGeCl3 (X=Cs, K, Rb) exhibits mechanical stability and anisotropic characteristics. Furthermore, all materials are ductile and hard because Pugh's ratio is greater than 1.75 and Vicker's hardness is less than 40 GPa, respectively. All materials contain the same value of compressibility. Regarding optical characteristics, the loss function, refractive index, dielectric function, optical conductivity, absorption, and reflectivity are comprehensively studied. It is found that the strong peaks of absorption, conductivity (Re & Im), plasmon peak, dielectric functions (Im), refractive indices (Im), and reflectivity fall in the UV region (10 nm-400 nm), while the largest peaks of dielectric functions (Re) and refractive indices (Re) parts belong to the visible region (400 nm- 700 nm). These compounds hold significant promise for applications in photovoltaics and optoelectronics.
| Item Type: | Article |
|---|---|
| Funders: | Deanship of Scientific Research at King Khalid University (Abha, Saudi Arabia) (RGP.2/60/44) |
| Uncontrolled Keywords: | DFT; Mechanical properties; Optoelectronics; Optical characteristics; CASTEP |
| Subjects: | Q Science > QC Physics |
| Divisions: | Faculty of Engineering > Department of Mechanical Engineering |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 20 Sep 2024 02:27 |
| Last Modified: | 20 Sep 2024 02:27 |
| URI: | http://eprints.um.edu.my/id/eprint/45165 |
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