Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex

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Solar cells based on blends of P3HT/PCMB constitute one of the most efficient polymer photovoltaic cells. One of the main factors that determine the efficiency of the solar cells is the open-circuit voltage, VOC. In this work, we provide an analysis of the parameters affecting the VOC in a P3HT/PCBM complex. Electronic transitions, excited states, and electron transfer parameters are evaluated under the classical Marcus formalism via the time-dependent and unrestricted CAM-B3LYP/6-31G* methods. The charge-recombination driving force is found to mainly affect the charge-recombination rate constant and, in turn, VOC. Even though other parameters also determine the value of VOC like density of states, dimensions of the cell, and microstructure of the donor/acceptor interface, the current work highlights the understanding attained by modeling charge-transfer parameters. The analysis reported here encourage further quantum-chemical investigations in organic photovoltaics with the aim of estimating and improving VOC, such that more efficient organic solar cells may be predicted ​
​American Chemical Society (ACS)