Organic semiconductors have been shown to be promising because of low cost and high flexibility that have application in OLEDs, solar cells, sensing and in other photophysical materials. However, the charge carrier mobility of organic materials is very low compare to inorganic counterpart. To design efficient organic semiconductor-based devices one must identify a suitable donor and acceptor molecules that have a high charge carrier mobility. These charge carriers either can be injected into the organic semiconductors from metal electrodes or can be generated within the materials via induced light. Understanding the mechanism of charge transport or charge carrier mobility is very important for an efficient organic solar cell. In the present work, we use real-time time dependent density functional theory to study the charge transport mechanism in organic semiconductors based on cyclopentadithiophene, benzobisthiazole and benzodithiophene donors and fullerene-based acceptor. The computations reveal the variable amount of charge transfer and the time scales between donor-donor and donor-acceptor complexes. Our studies allow to trace out a suitable blend of donor and acceptor materials with efficient charge transport.

Charge transport in organic semiconductors based on donor-donor and donor-acceptor

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ACS Fall 2022

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