A comprehensive analysis on novel lead-free vacancy ordered K2NiCl6 based perovskite solar cell using DFT, SCAPS-1D simulation and machine learning
Md. Al – Imran·A. T. M. Saiful Islam·Naimur Rahman·Md. Minhazul Haque·Mst Mukty Khatun·Md. Dulal Haque·Jahid Rehman·Md. Tayyab Ameri Turan
The current research investigates a novel double perovskite halide absorber K2NiCl6 regarding its structural stability as well as electronic and optical properties using Density Functional Theory (DFT) calculations. According to the band structure, the direct band gap of K2NiCl6 is 1.179 eV. Using SCAPS-1D simulator, the emphasized configuration, ITO/IGZO/K2NiCl6/MoTe2/Pt, is also investigated. However, a simulated efficiency of up to 30.11% can be attained by using the hole transport layer (HTL