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Title: Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study

Abstract

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.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [2];  [3];  [3]; ORCiD logo [4]
  1. The Ohio State Univ., Columbus, OH (United States); Univ. of the Punjab, Lahore (Pakistan)
  2. The Ohio State Univ., Columbus, OH (United States)
  3. Univ. of the Punjab, Lahore (Pakistan)
  4. COMSATS Univ., Abbottabad (Pakistan)
Publication Date:
Research Org.:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1604452
Grant/Contract Number:  
SC0008850
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 123; Journal Issue: 49; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ashraf, Ayesha, Carter-Fenk, Kevin, Herbert, John M., Farooqi, Bilal Ahmad, Farooq, Umar, and Ayub, Khurshid. Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study. United States: N. p., 2019. Web. https://doi.org/10.1021/acs.jpcc.9b08090.
Ashraf, Ayesha, Carter-Fenk, Kevin, Herbert, John M., Farooqi, Bilal Ahmad, Farooq, Umar, & Ayub, Khurshid. Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study. United States. https://doi.org/10.1021/acs.jpcc.9b08090
Ashraf, Ayesha, Carter-Fenk, Kevin, Herbert, John M., Farooqi, Bilal Ahmad, Farooq, Umar, and Ayub, Khurshid. Sat . "Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study". United States. https://doi.org/10.1021/acs.jpcc.9b08090. https://www.osti.gov/servlets/purl/1604452.
@article{osti_1604452,
title = {Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study},
author = {Ashraf, Ayesha and Carter-Fenk, Kevin and Herbert, John M. and Farooqi, Bilal Ahmad and Farooq, Umar and Ayub, Khurshid},
abstractNote = {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.},
doi = {10.1021/acs.jpcc.9b08090},
journal = {Journal of Physical Chemistry. C},
number = 49,
volume = 123,
place = {United States},
year = {2019},
month = {11}
}

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