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Structural and electronic properties of 2D-activated carbon sheet

  • Carbon Letters
  • Abbr : Carbon Lett.
  • 2021, 31(3), pp.483-488
  • DOI : 10.1007/s42823-020-00177-3
  • Publisher : Korean Carbon Society
  • Research Area : Natural Science > Natural Science General > Other Natural Sciences General
  • Received : March 29, 2020
  • Accepted : August 11, 2020
  • Published : June 1, 2021

Kumar Ratnesh 1 Kumar Abhishek 1 Rao B. Keshav 2 Srivastava Ambrish K. 3 Verma Mohan L. 2 Misra Neeraj 1

1University of Lucknow
2FET-SSGI Shri Shankaracharya Technical Campus
3Deen Dayal Upadhyaya Gorakhpur University

Accredited

ABSTRACT

A simulation based (DFT) study is performed on activated 2D-carbon sheet without and with vacancies of central carbon atoms, and explored the electronic properties. The inter-atomic distance at the center of activated carbon sheet is gradually increased with increasing number of vacancies. We get lower binding energy with three vacancies, and higher without a vacancy. A covalent bond is found between C–C atoms, density of states exhibit a semiconductor nature of a system without vacancy, and metallic nature in the presence of vacancies. There are higher peaks of resultant anti-bonding states with three vacancy system and it exhibits higher amorphous nature which causes higher electron concentration, mobility and higher electrical conductivity.

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