Designing and Theoretical Study of Dibenzocarbazole Derivatives Based Hole Transport Materials: Application for Perovskite Solar Cells.

Hole-transporting materials (HTMs) are essentials in producing the efficient and stable perovskite solar cells (PSCs). In this article, we provided the investigation results of electronic structures and photophysical characteristics of eight designed derivatives (HTM1a-HTM4a and HTM1b-HTM4b) of a dibenzocarbazole-based compound HTMR. HTMR was modified by substituting the terminal groups located on the diphenylamine moieties with two and four electron donor groups (ED1-ED4) of different character. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been used to optimize the geometry of the ground state and for excited state calculations, respectively. The nature and number of electron donor substitutions on the frontier molecular orbitals (FMOs), ionization potential (IP), electronic affinity (AE), maximum absorption wavelengths ([Formula: see text], solubility ([Formula: see text], stability (η), exciton binding energy ([Formula: see text], reorganization energies ([Formula: see text] and charge mobility (k) are examined and discussed in detail. On this basis, the features such as proper HOMO levels (-5.464 and -4.745 eV), comparable hole mobilities ([Formula: see text] (4.632 × 10 and 1.177 × 10 s), a significant [Formula: see text] (367.13 and 398.27 nm), and high η (1.440 and 1.667 eV) have made these structures suitable hole transport materials (HTMs) to provide perovskite solar cells with a high efficiency.