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First-principles study of electronic and optical properties of boron and nitrogen doped graphene

  • School of Energy Science and Engineering, Harbin Institute of Technology
  • Mehran University of Engineering & Technology

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

First-principles study have been performed to investigate the effects of boron (B) and nitrogen (N) co-doping and the effect of varying dopant concentration on electronic and optical properties of graphene. The band structure, density of states (DOS) plots and optical properties are calculated for BN rings doped structures. It was observed that, BN rings doped graphene structure shows a direct band gap opening which increases by increase in the number of BN rings present in the graphene sheet, also a significant red shift in absorption towards visible region is found to occur and the absorption peak at 14 eV energy reduces by increasing number of BN rings in graphene sheet. These findings can be helpful to engineer the band structure and in tailoring the optical properties in visible region for graphene.

Original languageEnglish
Title of host publication2nd International Conference on Composite Materials and Material Engineering, ICCMME 2017
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735415188
DOIs
StatePublished - 17 May 2017
Externally publishedYes
Event2nd International Conference on Composite Materials and Material Engineering, ICCMME 2017 - Chengdu, China
Duration: 17 Feb 201719 Feb 2017

Publication series

NameAIP Conference Proceedings
Volume1846
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference2nd International Conference on Composite Materials and Material Engineering, ICCMME 2017
Country/TerritoryChina
CityChengdu
Period17/02/1719/02/17

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