Thiophene-based compounds containing naphthalene groups as Hole Transport Materials for efficient Perovskite Solar Cells or light absorbers in Organic Solar Cells

Abstract

This study mainly focuses on modelling and analysis of the reference molecule (M104) as well as four engineered molecules (MMS1-MMS4) as Hole Transport Materials or as light absorbers in Organic Solar Cells. These new molecules are based on thiophene derivatives as acceptor groups, naphthalene as π-bridged groups, and OMeTPA as donor groups. Extensive research was carried out at the molecular level for the studied molecules using DFT and TD-DFT computer simulations to explore their photovoltaic characteristics. All the compounds under investigation were preferred candidate for HTMs in perovskite solar cells because of their superior HOMO delocalization, lower hole reorganization energies, lower chemical reactivity, higher radiative lifetime, higher light-harvesting efficiency, higher dipole moment and spontaneous solvation process inside dichloromethane. The examined molecules' bonded electron-hole pairs can readily split into positive and negative charges to escape coulomb attraction. This increases the short-circuit current density and facilitates hole transport. MMS4, with its larger maximum absorbance (538.76 nm in dichloromethane), suitable structural features and lower bandgap (2.82 eV), was the most optimal chemical with remarkable photovoltaic capabilities. In conclusion, this work makes a strong case for the synthesis of these high-performing materials by researchers for use in subsequent investigations.