堆积
盘状液晶
材料科学
结晶学
液晶
凝聚态物理
化学
物理
核磁共振
光电子学
作者
Mohamad Syafie Mahmood,Suhana Mohd Said,Abhijit Chatterjee,Mohd Faizul Mohd Sabri,Azizah Mainal,Mohammad Noh Daud,Nor Asrina Sairi
标识
DOI:10.1088/2053-1591/aae11d
摘要
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.
科研通智能强力驱动
Strongly Powered by AbleSci AI