DFT Explored Numerical Analysis of a Novel Perovskite Absorber Material for High-Efficiency Solar Cell

Hafnium Beryllium Oxide (HfBeO3) exhibits promising potential as an absorber material in perovskite solar cells (PSCs), attributed to its distinct structural, electronic, and optical properties. This study introduces simulation of a novel solar cell (SC) structure, where HfBeO3 functions as the absorber layer, Spiro-OMeTAD serves as the hole transport layer (HTL), TiO2 acts as the electron transport layer (ETL), and FTO functions as the transparent conductive oxide (TCO). The essential characteristics of the absorber layer were determined using Density Functional Theory (DFT) in Quantum Espresso, with SCAPS-1D employed for solar cell simulation. Initial analysis using the Quantum Espresso code revealed HfBeO3 's bandgap at 1.158 eV, aligning closely with prior studies. Parameters derived from DFT computations underscored HfBeO3 's potential as an effective absorber layer in PSCs. Simulation results in SCAPS-1D showcased promising device performance, with significant values including an open-circuit voltage $(\mathbf{V}_{OC})$ I of 0.91 V, a short-circuit current density $(\mathbf{J}_{SC})$ of 40.36 mA/cm², a fill factor (FF) of 70.87%, and a power conversion efficiency (PCE) of 26.07%. Further analysis of current density-voltage (J - V), capacitance-voltage (C- V), capacitance-frequency (C-F), and conductance-frequency (G- F) curves provided deeper insights into the novel structure. Hopefully, this study will offer valuable insights into the experimentation with HfBeO3-based PSCs, with the objective of enhancing performance and efficiency in photovoltaic (PV) technologies.