Exploring the optoelectronic and photovoltaic potential of Spiro-OMeTAD derivatives through quantum chemical investigations

This study provides an extensive evaluation of nine hole transport materials (HTMs) for solid-state dye-sensitized solar cells (ssDSCs), utilizing time-dependent density functional theory (TD-DFT) with the B3LYP level and the 6-31G(d,p) basis set. We investigated their electronic, optical and charge transport properties. The performance parameters of a photovoltaic cell, such as light harvesting efficiency (LHE), short-circuit current density (JSC), and open-circuit voltage (VOC), were analyzed. All the studied molecules exhibit energy band gaps ranging from 2.994 eV to 3.541 eV, confirming their ability to absorb light in the visible range. In addition to optical properties, the study explores charge transfer integrals, transport rates and mobility of charge, emphasizing the importance of efficient hole and electrons mobility and reduced charge recombination. These findings highlight the potential of these molecules as leading candidates for enhancing the efficiency of ssDSCs.