Li, Yonghui and Moghe, Dhanashree and Patil, Satish and Guha, Suchismita and Ullrich, Carsten A (2016) Visualisation of charge-transfer excitations in donor-acceptor molecules using the particle-hole map: a case study. In: MOLECULAR PHYSICS, 114 (7-8, S). pp. 1365-1373.
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Charge-transfer (CT) excitations are essential for photovoltaic phenomena in organic solar cells. Owing to the complexity of molecular geometries and orbital coupling, a detailed analysis and spatial visualisation of CT processes can be challenging. In this paper, a new detail-oriented visualisation scheme, the particle-hole map (PHM), is applied and explained for the purpose of spatial analysis of excitations in organic molecules. The PHM can be obtained from the output of a time-dependent density-functional theory calculation with negligible additional computational cost, and provides a useful physical picture for understanding the origins and destinations of electrons and holes during an excitation process. As an example, we consider intramolecular CT excitations in Diketopyrrolopyrrole-based molecules, and relate our findings to experimental results.
| Item Type: | Journal Article |
|---|---|
| Publication: | MOLECULAR PHYSICS |
| Publisher: | TAYLOR & FRANCIS LTD |
| Additional Information: | Copy right for this article belongs to the TAYLOR & FRANCIS LTD, 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND |
| Keywords: | Charge-transfer excitations; organic photovoltaics; particle-hole map; time-dependent density-functional theory |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 17 May 2016 04:52 |
| Last Modified: | 17 May 2016 04:52 |
| URI: | http://eprints.iisc.ac.in/id/eprint/53832 |
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