Berlin 2024 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 14: Materials for Storage and Conversion of Energy IV

MM 14.2: Talk

Monday, March 18, 2024, 17:00–17:15, C 264

Unveiling the Electronic and Structural Properties of Phosphonium- Based Perovskites: A First Principle Study Using Density Functional Theory — •Arijeet Sarangi and Sudip Chakraborty — Harish-Chandra Research Institute, Chhatnag Road, Jhunsi, Prayagraj, India 211019

Phosphonium-based perovskites have emerged as promising materials for various electronic and optoelectronic applications due to their unique electronic and structural properties. In this study, we present a comprehensive investigation into the electronic and structural characteristics of phosphonium-based perovskites, aiming to shed light on their potential for enhancing device performance. Through DFT calculations, we explore the crystal structure, band gap engineering, charge transport, and optical properties of these materials. Our results provide valuable insights into the electronic band structure, density of states, and effective mass of charge carriers in phosphonium-based perovskites, enabling a deeper understanding of their optoelectronic behavior. Additionally, we explore the influence of defects and doping on the electronic properties and discuss their impact on device performance. Our findings provide valuable insights into the fundamental understanding of phosphonium-based perovskites, paving the way for their application in thin film solar cells, optoelectronic devices, and other emerging technologies. This study contributes to the ongoing research efforts towards harnessing the full potential of phosphonium-based perovskites and advancing the field of perovskite materials for sustainable energy solutions.

Keywords: Perovskite; Structural analysis; Band gap engineering