Open AccessTRANSPORT PROPERTIES OF PENTACENE, HEXACENE AND THEIR BN ANALOGUES
Author(s) -
Stevan Armaković,
Sanja J. Armaković,
Svetlana Pelemiš,
Blanka Škipina,
Igor Hut
Publication year - 2016
Publication title -
contemporary materials
Language(s) - English
Resource type - Journals
eISSN - 1986-8677
pISSN - 1986-8669
DOI - 10.7251/comen1601037a
Subject(s) - pentacene , materials science , chemical physics , singlet state , excited state , charge (physics) , organic semiconductor , computational chemistry , nanotechnology , chemistry , optoelectronics , atomic physics , physics , layer (electronics) , quantum mechanics , thin film transistor
We 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.