High-efficiency GaInP solar cells: DFT and SCAPS-1D guided design and optimization
Harshit Mangla, Komal Saini, A Abdalla Jamal, Neetu Raj Bharti, Chinmay Narayan, Sachin Saroj, Aditya Kishor, Manasvi Raj, Neeraj Goel
Abstract
Abstract In the pursuit of more efficient and thermally stable solar cells, this study takes a targeted approach to optimizing GaInP-based architectures. Five electron transport layers (ETLs) and twelve-hole transport layers (HTLs) were systematically evaluated using SCAPS-1D simulations to fine-tune device parameters and Density Functional Theory (DFT) calculations to probe the electronic and optical behaviour of the materials involved. Among sixty unique configurations, a device employing TiO 2 as the ETL, Cu 2 O as the HTL, and GaInP as the light-absorbing material is chosen. This combination demonstrated optimum performance, achieving a power conversion efficiency (PCE) of 28.4%, a fill factor (FF) of 88.2%, short-circuit current density (J sc ) of 17.6 mA cm −2 , and an open-circuit voltage (V oc ) of 1.8 V. More importantly, by advancing a lead-free, thermally stable architecture, the study delivers a groundbreaking pathway for environmentally safe, high-efficiency photovoltaics. Through its dual-framework of theoretical modelling and simulation, these results highlight GaInP solar cells as promising candidates for tandem photovoltaics, emerging indoor IoT energy-harvesting applications and space-based power systems.