Universiti Teknologi Malaysia Institutional Repository

Linear acenes linked thiophene, electronic and chemical properties: Prospects for molecular organic electronic material

Musa, A. and Saeed, M. A. and Shaari, A. and Sahnoun, R. and Lawal, M. and Munir, J. (2016) Linear acenes linked thiophene, electronic and chemical properties: Prospects for molecular organic electronic material. Jurnal Teknologi, 78 (6-11). pp. 67-72. ISSN 0129696

[img]
Preview
PDF
650kB

Official URL: https://www.scopus.com/inward/record.uri?eid=2-s2....

Abstract

We report a theoretical study of linear acene (n=1 to 7) linked thiophene properties functionality. The total ground state and band gap energies, Coulomb potential and nuclear repulsion energy are calculated by DFT, MP2 at B3LYP exchange level of the theory and 6-311G* basis set. The results are in good agreement with the experimental and theoretical values. It is found that the total ground state energy of the system and band gap energy decreases with an increasing number of electrons in the rings. The addition of thiophene molecules tends to improve the electronic and chemical properties of the linear acenes, the material exhibit potential application in the organic molecular electronic material.

Item Type:Article
Uncontrolled Keywords:Band gap energies, Coulomb potential, Ground state energy, Nuclear repulsion energy
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:74594
Deposited By: Widya Wahid
Deposited On:27 Nov 2017 10:00
Last Modified:27 Nov 2017 10:00

Repository Staff Only: item control page