Author(s):
1. Stevan Armaković, Serbia
2. Sanja J. Armaković, University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental, Serbia
3. Svetlana Pelemiš, Faculty of Technology - University of East Sarajevo, Republic of Srpska, Bosnia and Herzegovina
4. Blanka Škipina, Republic of Srpska, Bosnia and Herzegovina

Abstract:
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 investigation of charge transport along the investigated structures was based on DFT calculations and non-equilbrium Green's function (NEGF) method. Attention was also piad 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 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.

Key words:
Acenes, DFT, optoelectronics, reorganization energies, TADF, NEGF, transport properties

Thematic field:
SYMPOSIUM A - Science of matter, condensed matter and physics of solid states

Date of abstract submission:
06.07.2015.

Conference:
Contemporary Materials 2015 - Savremeni Materijali

Abstract