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First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications.
- Source :
- Environmental Science & Pollution Research; May2024, Vol. 31 Issue 24, p34881-34895, 15p
- Publication Year :
- 2024
-
Abstract
- The structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties of X<subscript>2</subscript>GaAgCl<subscript>6</subscript> (X = Cs, Rb), a double perovskite material, were computed by employing Density Functional Theory (DFT). CASTEP and Quantum ESPRESSO were used to perform first-principles calculations. X<subscript>2</subscript>GaAgCl<subscript>6</subscript> possesses a cubic structure with the space-group symmetry Fm-3 m. The lattice parameters of Cs<subscript>2</subscript>GaAgCl<subscript>6</subscript> and Rb<subscript>2</subscript>GaAgCl<subscript>6</subscript> were optimized using the energy-volume curves, resulting in values of 7.357 Å and 7.365 Å, respectively. The population analysis confirmed the charge transfer among transition metals and halogen atoms. The stability of crystal X<subscript>2</subscript>GaAgCl<subscript>6</subscript> (X = Cs, Rb) is effectively demonstrated by analyzing phonon dispersion curves with no negative frequencies. The band structure calculations indicated the semiconducting nature of compounds with energy gaps of 0.96 eV and 0.88 eV for Cs<subscript>2</subscript>GaAgCl<subscript>6</subscript> and Rb<subscript>2</subscript>GaAgCl<subscript>6</subscript>, respectively. The optical characteristics results confirm that the examined materials are suitable for devices working, primarily in the electromagnetic spectrum's visible region. SLME results showed that Cs<subscript>2</subscript>GaAgCl<subscript>6</subscript> has 30% and Rb<subscript>2</subscript>GaAgCl<subscript>6</subscript> has 27% efficiency, respectively, suggesting their use in photovoltaics. The thermoelectric properties of X<subscript>2</subscript>GaAgCl<subscript>6</subscript> (X = Cs, Rb) were calculated by using the BoltzTraP code in the temperature range of 300 to 800 K. The quasi-harmonic Debye model was applied to calculate the thermodynamic characteristics. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09441344
- Volume :
- 31
- Issue :
- 24
- Database :
- Complementary Index
- Journal :
- Environmental Science & Pollution Research
- Publication Type :
- Academic Journal
- Accession number :
- 177559759
- Full Text :
- https://doi.org/10.1007/s11356-024-33556-8