Investigating the effect and structural properties of Graphene and Borophene on lead-free perovskite: Introducing the Graphene/CsSnCl3/Borophene

Abstract

In this research, the effect of the presence of Graphene and Borophene layers on CsSnCl₃ and the performance of the Graphene/CsSnCl₃/Borophene solar cell has been investigated. New hybrid structures consisting of Graphene, CsSnCl₃ perovskite, and Borophene (GPB) have been introduced with the aim of presenting a suitable structure for use in solar cells, sensors and photovoltaic devices. The results of this study, the presence of Graphene and Borophene in GPB can reduce the bandgap by about 2 eV compared to single CsSnCl₃. The optical absorption of GPB is approximately three times higher than that of CsSnCl₃. The refractive index, reflectivity, extinction coefficient, and electrical susceptibility of GPB have also been calculated, yielding noteworthy results for these parameters. From a morphological perspective, bond lengths also appear to undergo changes. In fact, the layers of Graphene and Borophene modify quantum confinement on charge carriers and limit their degrees of freedom. The results of the dielectric function analysis indicate a relationship between energy loss and structural anisotropy, which can be attributed to the presence of Borophene. Structural anisotropy in GPB could be key to the selective propagation of electromagnetic waves through the composite. The optical bandgap of the composite was calculated using the Tauc and DASF methods, and comparing the results with reports on CsSnCl₃ shows an increase in this quantity in the introduced composite. Simulations based on density functional theory (DFT) and SCAPS-1D show promising performance for the proposed solar cell GPB/CdS/SnOx.