De novo design of molecular wires with optimal properties for solar energy conversion

Noel M O'Boyle, Casey M Campbell, Geoffrey R Hutchison
<span title="">2011</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="" style="color: black;">Journal of Cheminformatics</a> </i> &nbsp;
The area of organic photovoltaic materials has elicited great interest in both the scientific and technological communities due to its potential to deliver cheap and highly efficient solar cells [1] . To date, however, such so-called molecular wires have typically yielded energy conversion efficiencies of only~5-6% despite a theoretical maximum of 13% [2] . We present an approach that uses a genetic algorithm to search the space of synthetically accessible molecular wires for those with optimal
more &raquo; ... electronic structures. This approach combines both cheminformatics (SMILES to 3D using OpenBabel) and computational chemistry (semi-empirical calculations using Gaussian09). Using this method, we have found hundreds of candidates with predicted efficiencies over 8% including many with efficiencies over 10%.
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="">doi:10.1186/1758-2946-3-s1-o14</a> <a target="_blank" rel="external noopener" href="">pmcid:PMC3083544</a> <a target="_blank" rel="external noopener" href="">fatcat:5h5rifxvwngsvceviujxota2wm</a> </span>
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