On the Structural, Magnetic, Electronic, Optical, and Thermoelectric Characteristics of the Solar Perovskite CsCdI₃: DFT and SCAPS-1D Studies

In this study, we employed theoretical calculations within the Density Functional Theory (DFT) framework using the GGA + SOC + U approach to explore the various properties of the Perovskite CsCdI₃. Specifically, we investigated its structural, magnetic, electronic, optical, and thermoelectric characteristics. Using optimized lattice parameters, our findings indicate that CsCdI₃ displays semiconductor behavior, characterized by an indirect band gap of 1.774 eV. To investigate the optical behavior of CsCdI₃, we calculated optical features and analyzed their correlation with electronic properties, aiming to assess its potential suitability for photovoltaic applications. Furthermore, an analysis of the material's thermoelectric properties revealed a robust power factor. Notably, at a temperature of 1800 K, the power factor reached 41 × 10¹³ W/m.K.s. These results suggest that CsCdI₃ holds promise for thermoelectric applications, substantiating its strong thermoelectric attributes. Additionally, we conducted simulations using Scaps-1D to explore the impact of various parameters on CsCdI₃-based solar cells. We anticipate that our study will stimulate further research employing experimental investigations and also offer valuable insights for the future design of CsCdI₃-based solar cells.