TRANSPORT PROPERTIES OF PENTACENE, HEXACENE AND THEIR BN ANALOGUES
AbstractWe have investigated transport properties of higher acenes pentacene and hexacene and compared it with the transport properties of their BN analogues. Charge hopping from one structure to another was investigated through calculations of reorganization energies based on DFT and Marcus semiempiric approach, while the investigation of charge transport along the investigated structures was based on DFT calculations and non-equilibrium Green's function (NEGF) method. Attention was also paid to the energy separation between the lowest excited singlet (S1) and triplet (T1) state, which is quantity that is important for the field of thermally activated delayed fluorescence (TADF). The obtained results indicate that both groups of investigated structures have certain advantages and drawbacks. According to the reorganization energies and I-V characteristics, pentacene and hexacene have better properties, while from the aspect of TADF, BN analogues of pentacene and hexacene have better properties.
Hr. Hristov, Renewable Energy Sources, University Publishing House ‘Vasil Aprilov’, Gabrovo, 2014. (in Bulgarian).
Bent Sørensen, Renewable Energy (Third Edition), Elsevier Inc. 2009.
Bent Sørensen, Renewable Energy Conversion, Transmission, and Storage, Academic Press 2008.
J. F. Manwell, L. G. Mcgowan, A. L. Rogers, Wind Energy Explained, Theory design and application, Second Edition, John Wiley & Son Ltd., 2009.
V. Quaschning, Regenerative Energiesysteme, Carl Hanser Verlag, München 1999.
Gopal Nath Tiwari, Rajeev Kumar Mishra, Advanced Renewable Energy Sources, Royal Society of Chemistry, 2012.