Regular Article

DFT and SCAPS-1D calculations of FASnI₃-based perovskite solar cell using ZnO as an electron transport layer

¹ Theoritical Physics and High Energy Laboratory (LPTHE), Department of Physics, Faculty of Science, Ibn Zohr University, Agadir, Morocco
² Materials, Electrical Systems, Energy and Environment Laboratory (LMS3E), Materials and Energy Engineering group, Faculty of Applied Sciences, Department of Applied Physics, Ait Melloul, Ibn Zohr University, 86153 Agadir, Morocco

^* e-mail: youssef.elarfaoui@edu.uiz.ac.ma

Received: 16 May 2023
Received in final form: 30 June 2023
Accepted: 13 September 2023
Published online: 23 October 2023

Abstract

In this work, we used both DFT and TDDFT to investigate the structural, electronic and optical properties of the Hybrid Organic-Inorganic FASnI₃ perovskite. Indeed, we apply the DFT approach implemented under Quantum Espresso code to investigate and discuss the solar perovskite FASnI₃ applying the calculation approximations: GGA-PBE and GGA-PBESol. When applying the PBE approximation, the band structure demonstrates that this perovskite has a direct band gap of (1.36 eV), which agrees well with the results of the existing experiments. The DOS and PDOS have been illustrated and discussed for the two cases. We have also examined including the spin-orbit coupling effect on the band gap of this material, in addition, the optical properties of FASnI₃ have been computed and discussed. The band gap and optical properties allowed us to assume that this material could potentially be the best match for photovoltaic use. Further, applying SCAPS software, an n-i-p planar FASnI₃ solar perovskite device was modeled and simulated. The device performances have simulated with (ZnO, ZnS, ZnSe, TiO₂ and CdS) materials as an Electron Transport Layers. It is found that various factors influencing the device performance such as the thickness of the FASnI₃, different ETLs. Moreover, the impact of temperature, the impact of active layer defect level and doping level were also investigated and discussed. The simulation results demonstrates that high efficiency of 28.13% can be produced with a thickness of FASnI₃ absorber around 600 nm, and a total defect density of 10¹⁴cm⁻³ with (ZnO) as an ETL at a temperature of 300k. Finally, these theoretical simulation results could pave the path to design and fabricate efficient, lead-free PSCs.