DFT studies of structural–electronic correlation for the HAT6 discotic liquid crystal columnar stacking
Document Type
Article
Publication Date
1-1-2018
Abstract
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.
Keywords
DFT, discotic liquid crystal, electronic structure, HAT6, molecular conformation
Divisions
fac_eng,CHEMISTRY
Funders
Frontier Research Grant (FRG) under Grant FG009-17AFR,University of Malaya Postgraduate Research Grant (PPP) - Research under grant PG089-2016A
Publication Title
Materials Research Express
Volume
5
Issue
12
Publisher
IOP Publishing