Innovative design of hole-carrying materials utilizing spiro-OMeTAD for halide hybrid perovskite solar cells

Abstract During the enhancement of photovoltaic conversion efficiency of perovskite cells, the study of hole transporting materials that match them is crucial. This work uses quantum mechanical calculation methods to systematically study 40 spiro [fluorene-9,9’-xanthene] (SFX) and spirobixanthene (SBX) spiro-core structure molecules designed based on spiro-OMeTAD as research objects. It systematically studies the effects of heteroatoms, methoxy and diphenylamine substitutions at different positions on the geometric conformation, molecular orbitals and energy levels, molecular reorganization energy, and UV-visible absorption spectra of all designed molecules. Based on the above research, the objective of this research is to furnish theoretical guidance for the design and development of hole transporting materials that can match various new types of perovskite materials.