The combination of DFT and OghmaNano framework to study the heat stability and minimizing voltage losses in perovskite solar cells

Abstract

This study employs DFT calculation to inspect the influence of Zirconium (Zr) element on heat stability and minimizing voltage losses in perovskite solar cells (PSCs) electron transport layer (ETL) constructed from TiO2 bulk semiconductor. The band structure (BS), density of states (TDOS and PDOS), optical dielectric properties, refractive index, extinction coefficient, absorption coefficient, and energy loss phenomena for both pristine TiO2 and Zr-doped TiO2 were comprehensively analyzed. To keep the empirical results consistent, organic and hybrid material Nano (OghmaNano) simulation tools were used to simulate the behavior of 6.25 % Zr-doped TiO2 as an ETL within PSCs. Further simulation explored PSCs' electrical and optical behavior utilizing CH3NH3PbI3 with Zr-doped TiO2 as the ETL. Crucial parameters were determined, including charge carrier density, charge carrier recombination, quantum efficiency, I–V characteristics, device performance, and heat stability. The significant results of this study establish the fact that Zr doping into the TiO2 produces good device performance and maintains thermal stability in PSCs. Interestingly, the band gap achieved from BS and the density of states for pure and doped TiO2 were almost the same. A comparative evaluation of the effects of double ETL structure devices, shedding light on their distinctive contributions to device architecture, was presented. This research provides valuable insights into optimizing efficiency and stability in PSCs for sustainable energy applications.