Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environment Science and Technology, Nanjing University of Information Science and Technology, Nanjing 210044, Jiangsu Province, P.R. China
Chaozhi Zhang
Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environment Science and Technology, Nanjing University of Information Science and Technology, Nanjing 210044, Jiangsu Province, P.R. China
Tiancheng Feng
Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environment Science and Technology, Nanjing University of Information Science and Technology, Nanjing 210044, Jiangsu Province, P.R. China
Jingjing Chen
Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environment Science and Technology, Nanjing University of Information Science and Technology, Nanjing 210044, Jiangsu Province, P.R. China
Chenbo Fei
Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environment Science and Technology, Nanjing University of Information Science and Technology, Nanjing 210044, Jiangsu Province, P.R. China
Mingxia Song
Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, School of Environment Science and Technology, Nanjing University of Information Science and Technology, Nanjing 210044, Jiangsu Province, P.R. China
Corresponding Author(s) : Hui Cao
yccaoh@hotmail.com
Asian Journal of Chemistry,
Vol. 25 No. 14 (2013): Vol 25 Issue 14
The first principle quantum chemistry calculations is used to investigate the binding energies of excitons and the corresponding orbtial localization of electron and hole in a couple of organic electron donors and electron acceptors. In our calculations, HOMO and LUMO orbitals are exchanged to construct the density matrix and use the quadratically covergent self consistent field method to get the final electronic structures of excitons. Our calculated binding energies of the selected systems are 0.3-0.6 eV, in good agreement with the experiments. The orbital localization of electron and hole in excition compared with the ground state is evidently shown with our calculations.
Cao, H., Zhang, C., Feng, T., Chen, J., Fei, C., & Song, M. (2013). Quantum Chemistry Calculations on Binding Energies and Orbital Localization of Excitons in Organic Photovoltaic Semiconductors. Asian Journal of Chemistry, 25(14), 8190–8194. https://doi.org/10.14233/ajchem.2013.15773
