Computational analysis of ternary cation perovskite based solar cells employing transition metal chalcogenide, graphene derivatives, and SWCNT as hole transport layers

Abstract

In this study, a numerical modelling on device configurations composed of Cs3Bi2I9 as the absorber material is performed by choosing diverse hole transport layers (HTLs) such as Cu2Te, graphene oxide (GO), reduced graphene oxide (rGO) and single walled carbon nanotube (SWCNT). All device configurations exhibit excellent PCE when the design parameters of perovskite, charge transport materials are optimized. The PCE of the device configurations with Cu2Te, GO, rGO and SWCNT as HTL is estimated as 10.81%, 10.87%, 9.99% and 11% respectively on optimizing design parameters of layers of the device. The perovskite solar cell (PSC) design is further optimized for suitable back metal contact and the device with rGO as the HTL shows an enhancement in PCE from 9.99% to 11.62% when Au is replaced by Se with a work function of 5.9 eV. Among the device configurations with distinct HTLs analysed, the FTO/ZnO/Cs3Bi2I9/rGO/Se configuration achieves the maximum PCE of 11.62%, indicating that rGO is the most suitable HTL material among the chosen ones. All modelled devices exhibit a gradual decline in PCE with temperature, except the PSC with SWCNT as the HTL, which shows a sudden performance degradation with temperature.