English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

Solar cells based on blends of poly(3-hexylthiophene) and [6,6]-phenyl-C61-butyric acid methyl ester, P3HT/PCMB, constitute one of the most efficient polymer photovoltaic cell types. One of the main factors that determine the efficiency of the solar cells is the open-circuit voltage, V  OC . In this work, we provide an analysis of the parameters affecting the V  OC 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, V  OC . Even though other parameters also determine the value of V  OC 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 V  OC , such that more efficient organic solar cells may be predicted.

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