Abstract: (267 Views)
Perovskite materials have accumulated considerable attention in recent years for their exceptional electro-optical properties, creating them rising candidates for various uses in the fields of photovoltaics, light-emitting devices, and beyond. Among these perovskite materials, CsPbI3 stands out as a notable example due to its remarkable stability, tunable bandgap, and efficient light-emitting properties. The crystal structure, composition, and introductory properties of CsPbI3 perovskite using density functional theorem (DFT) being focused. In detailed exploration of Electronic property, Elastic property, Optical property, Population analysis, and shedding light on the unique attributes of this material highlighted this study. To do above computation we have used CASTEP in Material Studio.
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HIGHLIGHTS
- CsPbI3 properties of electronic, elastic, optical and population analysis using DFT.
- CsPbI3 shows as a direct band gap crystal with minimum band gap is about 1.58 eV.
- The p and f orbital are the highest and lowest contribution of electronic state.
- Highest absorption points for CsPbI₃ occurred at the energy of 15.1 eV.
- The extinction and refractive index offered the principal peak in same energy level.