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
• Other Authors: Institute of Advanced Studies
• Format: Article
• Language: English
• Published: 2021
• Subjects: Science::Physics; Density Functional Theory; Electron Transport Properties
• Online Access: https://hdl.handle.net/10356/153608
• Institution: Nanyang Technological University

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...