Band gap engineering in penta-graphene by substitutional doping

First-principles calculations

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope - penta-graphene (PG) - substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange-correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications.

Original languageEnglish
Article number475001
JournalJournal of Physics Condensed Matter
Volume28
Issue number47
DOIs
Publication statusPublished - 16 Sep 2016

Fingerprint

Rubiaceae
Graphite
Graphene
graphene
Energy gap
Doping (additives)
engineering
substitutes
Substitution reactions
Carbon
Fluorine
carbon
electronics
functionals
Hydroxyl Radical
charge distribution
fluorine
Charge distribution
tuning
density functional theory

Keywords

  • band gap
  • doping
  • penta-graphene

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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title = "Band gap engineering in penta-graphene by substitutional doping: First-principles calculations",
abstract = "Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope - penta-graphene (PG) - substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange-correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications.",
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T2 - First-principles calculations

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AU - Madjet, Mohamed

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N2 - Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope - penta-graphene (PG) - substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange-correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications.

AB - Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope - penta-graphene (PG) - substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange-correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications.

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