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Visualisation of charge-transfer excitations in donor-acceptor molecules using the particle-hole map: a case study

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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Official URL: http://dx.doi.org/10.1080/00268976.2015.1137642

Abstract

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
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
Depositing User: Id for Latest eprints
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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