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

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 eff...

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Main Authors: Mahmood, Mohamad Syafie, Said, Suhana Mohd, Chatterjee, Abhijit, Sabri, Mohd Faizul Mohd, Mainal, Azizah, Daud, Mohammad Noh, Sairi, Nor Asrina
Format: Article
Published: IOP Publishing 2018
Subjects:
Q Science (General)
QD Chemistry
TJ Mechanical engineering and machinery
TK Electrical engineering. Electronics Nuclear engineering
Online Access:http://eprints.um.edu.my/21365/
https://doi.org/10.1088/2053-1591/aae11d
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spelling my.um.eprints.213652019-05-28T04:51:41Z http://eprints.um.edu.my/21365/ DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking Mahmood, Mohamad Syafie Said, Suhana Mohd Chatterjee, Abhijit Sabri, Mohd Faizul Mohd Mainal, Azizah Daud, Mohammad Noh Sairi, Nor Asrina Q Science (General) QD Chemistry TJ Mechanical engineering and machinery TK Electrical engineering. Electronics Nuclear engineering 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. IOP Publishing 2018 Article PeerReviewed 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 https://doi.org/10.1088/2053-1591/aae11d doi:10.1088/2053-1591/aae11d
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic Q Science (General)
QD Chemistry
TJ Mechanical engineering and machinery
TK Electrical engineering. Electronics Nuclear engineering
spellingShingle Q Science (General)
QD Chemistry
TJ Mechanical engineering and machinery
TK Electrical engineering. Electronics Nuclear engineering
Mahmood, Mohamad Syafie
Said, Suhana Mohd
Chatterjee, Abhijit
Sabri, Mohd Faizul Mohd
Mainal, Azizah
Daud, Mohammad Noh
Sairi, Nor Asrina
DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking
description 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.
format Article
author Mahmood, Mohamad Syafie
Said, Suhana Mohd
Chatterjee, Abhijit
Sabri, Mohd Faizul Mohd
Mainal, Azizah
Daud, Mohammad Noh
Sairi, Nor Asrina
author_facet Mahmood, Mohamad Syafie
Said, Suhana Mohd
Chatterjee, Abhijit
Sabri, Mohd Faizul Mohd
Mainal, Azizah
Daud, Mohammad Noh
Sairi, Nor Asrina
author_sort Mahmood, Mohamad Syafie
title DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking
title_short DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking
title_full DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking
title_fullStr DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking
title_full_unstemmed DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking
title_sort dft studies of structural–electronic correlation for the hat6 discotic liquid crystal columnar stacking
publisher IOP Publishing
publishDate 2018
url http://eprints.um.edu.my/21365/
https://doi.org/10.1088/2053-1591/aae11d
_version_ 1643691543898357760
score 13.211869

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