DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking

Mahmood, Mohamad Syafie and Said, Suhana Mohd and Chatterjee, Abhijit and Sabri, Mohd Faizul Mohd and Mainal, Azizah and Daud, Mohammad Noh and Sairi, Nor Asrina (2018) DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking. Materials Research Express, 5 (12). p. 126306. ISSN 2053-1591, DOI https://doi.org/10.1088/2053-1591/aae11d.

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Official URL: https://doi.org/10.1088/2053-1591/aae11d


Discotic liquid crystals (DLC) have shown much promise for 1-D charge transport and relatively high charge mobility due to π-π conjugation of their cores. However, development of DLCs in molecular electronics are hindered by a lack of systematic study of DLCs' molecular conformation and its effect on the electronic properties. This study takes a model DLC molecule, 2, 3, 6, 7, 10, 11-hexahexyloxytriphenylene (HAT6) and calculates the electronic properties as a function of the columnar structural parameters (co-facial distance, twist and lateral slide) from (density functional theory) DFT calculations. The relationship between the structural parameter to band gap, electronic density of state (DOS) and partial DOS, charge population analysis, and electronic density mapping is discussed.

Item Type: Article
Funders: Frontier Research Grant (FRG) under Grant FG009-17AFR, University of Malaya Postgraduate Research Grant (PPP) - Research under grant PG089-2016A
Uncontrolled Keywords: DFT; discotic liquid crystal; electronic structure; HAT6; molecular conformation
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
T Technology > TJ Mechanical engineering and machinery
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Divisions: Faculty of Engineering
Faculty of Science > Department of Chemistry
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 28 May 2019 04:51
Last Modified: 28 May 2019 04:51
URI: http://eprints.um.edu.my/id/eprint/21365

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