2021
DOI: 10.48550/arxiv.2103.03581
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Exploring organic semiconductors in solution: The effects of solvation, alkylization, and doping

Jannis Krumland,
Ana M. Valencia,
Caterina Cocchi

Abstract: The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay of solvation, alkylization, and doping on the structural, electronic, and optical properties of sexithiophene, a representative organic semiconductor molecule. To this end, we employ (time-dependent) density functional theory in conjunction with the polarizable-continuum mo… Show more

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