Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction

• Main Authors: Darghouth, Ala Aldin M. H. M., Casida, Mark E., Zhu, Xi, Natarajan, Bhaarathi, Su, Haibin, Humeniuk, Alexander, Titov, Evgenii, Miao, Xincheng, Mitrić, Roland
• 其他作者: Institute of Advanced Studies
• 格式: Article
• 語言: English
• 出版: 2021
• 主題: Science::Physics; Density Functional Theory; Electron Transport Properties
• 在線閱讀: https://hdl.handle.net/10356/153608

Atomistic modeling of energy and charge transfer at the heterojunction of organic solar cells is an active field with many remaining outstanding questions owing, in part, to the difficulties in performing reliable photodynamics calculations on very large systems. One approach to being able to overco...