Abstract
Organic solar cells (OSCs) exhibit tremendous potential in the world’s energy strategy. The achievement of high power conversion efficiencies (PCEs) can accelerate their practical applications. To maximise the PCEs of OSCs, it requires a full understanding of the elementary processes for the conversion of solar energy into electricity and finding optimal combinations of donor–acceptor materials in terms of optical, electronic and morphological properties, which can be obtained through the judicious selection of existing and new materials. Computational modelling plays an essential role in understanding and predicating the behaviour of OSC active materials at the molecular level. In this article, we review the successes and opportunities in using computational calculations in this field. We first provide a critical review of the current computational techniques used to assess the properties of isolated active component material in OSCs and the morphologies of device. We then briefly discuss the modelling of elementary processes in OSCs. Finally, special attention is paid to the theoretical design of materials for photovoltaic applications; in particular, a design strategy that involves spectral tailoring is presented. This microscopic modelling may allow experimentalists to choose materials based on the predicated properties rather than by trial and error.
Published Version
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