Structure–Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects

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• 作者：Charlotte Brückner ; Frank Würthner ; Klaus Meerholz ; Bernd Engels
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：January 12, 2017
• 年：2017
• 卷：121
• 期：1
• 页码：4-25
• 全文大小：1484K
• ISSN：1932-7455

文摘

Interface structures of a variety of molecular p-type semiconductors in heterojunction with fullerene C₆₀ were generated in molecular dynamic simulations. Using the dimer method (i.e., dimers were used as the quantum-mechanical system) along with a continuum solvation approach and macroscopic electric fields, energetic profiles of the interfaces of organic solar cells (OSCs) were calculated. Several important loss mechanisms, such as exciton trapping, charge trapping, and interfacial charge-transfer traps, were observed. Structure–property relationships were established. They reveal that apart from the molecular orientation and dipolarity, molecular size is an important parameter that influences potential loss mechanisms.