Significantly improved optoelectronic properties of WWC-103 engineered for efficient perovskite solar cells: A DFT approach

Abstract

Incorporating hole-transporting materials (HTMs) with optimal hole mobility and solution-processability is crucial for modifying effective materials of solar cells. In this investigation, we designed eight molecules with a D-A-type arrangement. The modified hole-transporting materials were studied using a quantum computation approach using density functional theory to found structural properties related to the electrochemical, charge transfer, quantum physical, solubility, and photovoltaic properties. The outcomes reveal that accepting fragments manifested hole-transport materials appropriate band alignment with deeper EHOMO levels (ranging from −6.50 to −6.76 eV), higher absorption coefficients, remarkable solution processibility, and hole mobility with low exciton binding energy. These features revealed a higher photocurrent-generating ability, as estimated from transition density calculations across the molecular frameworks, a low charge-coupling estimated by the lower reorganization energy, and robust exciton dissociation. These notable outcomes unveiled that modified molecules are comparatively better than WWC-103 as HTMs for fabricating efficient material in the photovoltaic industry.