• 文献标题:   Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study
  • 文献类型:   Article
  • 作  者:   ASHRAF A, CARTERFENK K, HERBERT JM, FAROOQI BA, FAROOQ U, AYUB K
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   COMSATS Univ Islamabad
  • 被引频次:   9
  • DOI:   10.1021/acs.jpcc.9b08090
  • 出版年:   2019

▎ 摘  要

Graphene/polythiophene composites are widely used in a variety of optoelectronic devices and applications, e.g., as electrode materials in capacitors and solar cells, but the detailed molecular-level relationship between their structural and electronic properties is not well understood. We present a density functional theory study of these composites using model systems consisting of graphene nanosheets and nanoribbons sandwiched between oligothiophenes (up to 13 monomers in length). These systems are investigated by computing optical band gaps, UV-visible spectra, densities of states, and by analyzing noncovalent interactions in terms of the reduced density gradient. Frontier molecular orbital analysis reveals a significant decrease in the optical band gap upon increasing the concentration of graphene, which can be tuned by adjusting the proportion of graphene using larger nanoribbons. This finding has implications for device design in these materials.