Evaluating the performance of Cs2PtI6 - xBrx for photovoltaic and photocatalytic applications using first-principles study and SCAPS-1D simulation

Hadeer H AbdElAziz; Mohamed Taha; Waleed M A El Rouby; M H Khedr; Laila Saad

doi:10.1016/j.heliyon.2022.e10808

Evaluating the performance of Cs₂PtI₆ _- _xBr_x for photovoltaic and photocatalytic applications using first-principles study and SCAPS-1D simulation

Heliyon. 2022 Sep 28;8(10):e10808. doi: 10.1016/j.heliyon.2022.e10808. eCollection 2022 Oct.

Authors

Hadeer H AbdElAziz¹, Mohamed Taha¹, Waleed M A El Rouby¹, M H Khedr¹, Laila Saad²

Affiliations

¹ Material Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University, 62511 Beni-suef, Egypt.
² Department of Renewable Energy Science and Engineering, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University, 62511 Beni-suef, Egypt.

Abstract

All inorganic free-lead halide double perovskites are attractive materials in solar energy harvesting applications. In this study, density functional theory calculations have been used to predict the structures, band structures, and density of states of Cs₂PtI₆ _- _xBr_x with (x = 0, 2, 4, and 6). The optical properties (reflectivity, refractive index, absorption, dielectric function, conductivity, and loss function) of these materials have been predicted and discussed. The band edges calculations showed that the Cs₂PtI₆ _- _xBr_x may be an efficient visible-light photocatalyst for water splitting and CO₂ reduction. The calculated bandgap value of Cs₂PtI₆ exhibited a great match with the reported experimental values. It has been seen that increasing the doping content of Br^- in Cs₂PtI₆ _- _xBr_x (x = 0, 2, 4, and 6) increases the bandgaps from 1.4 eV to 2.6 eV and can be applied in single junction and tandem solar cells. Using Solar Cell Capacitance Simulator (SCAPS), a 1D device modelling has been performed on Cs₂PtI₆ inorganic lead-free solar cells. For the fully inorganic device, the effect of replacing organic hole transport materials (HTL) and electron transport materials (ETL) with inorganic ones is investigated while keeping high efficiencies and stabilities of solar cell devices. From the obtained results, it was found that WS₂ as ETL and Cu₂O as HTL were the most suitable materials compared to the others. Further investigation studies are performed on the effect of changing metal back contact work function, absorber layer thickness, doping density, and defect density on the power conversion efficiency (PCE) of the solar cell. The optimized suggested structure (FTO/WS₂/Cs₂PtI₆/Cu₂O/Carbon) obtained a PCE of 17.2% under AM1.5 solar illumination.

Keywords: Cs2PtI6; DFT; Perovskite; Photocatalysis; SCAPS-1D; Solar cell.