Fluorinating hexagonal boron nitride/graphene multilayers into hybrid diamondlike nanofilms with tunable energy gap

Zhuhua Zhang, Xiao Cheng Zeng, Wanlin Guo

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Using ab initio calculations and quantum molecular dynamics simulations, we demonstrate that a few layers of graphene sandwiched between hexagonal boron nitride (h-BN) layers can undergo spontaneous transformation into hybrid cubic BN-diamond (c-BN/Dmd) nanofilms upon fluorination. This spontaneous transformation stems from the remarkably higher stability of thin c-BN/Dmd nanofilm with sp3 hybridization over the precursor multilayer with sp2 hybridization and is promoted by strong selectivity of fluorination with the boron atoms of the coating BN layers. Upon increasing the total number of multilayers, however, the transformation is no longer spontaneous due to emergence of the energy barrier. Nevertheless, adding more h-BN layers to the hybrid nanofilm can assist the transformation into c-BN/Dmd nanofilms upon fluorination. The electronic properties of the c-BN/Dmd nanofilms can be tuned by controlling the ratio of the BN component and film thickness, which can yield narrow-gap semiconductors for novel electronic applications. In addition, the energy gap in the nanofilms can be modulated linearly by applying external electric fields.

Original languageEnglish (US)
Pages (from-to)21678-21684
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number44
DOIs
StatePublished - Nov 10 2011

Fingerprint

Diamond
Graphite
Boron nitride
boron nitrides
Fluorination
Graphene
fluorination
Diamonds
graphene
Multilayers
Energy gap
diamonds
Boron
Energy barriers
stems
electronics
Electronic properties
Film thickness
Molecular dynamics
boron

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Fluorinating hexagonal boron nitride/graphene multilayers into hybrid diamondlike nanofilms with tunable energy gap. / Zhang, Zhuhua; Zeng, Xiao Cheng; Guo, Wanlin.

In: Journal of Physical Chemistry C, Vol. 115, No. 44, 10.11.2011, p. 21678-21684.

Research output: Contribution to journalArticle

@article{0f1cdc6606f14daf837b00b3c7dfaa07,
title = "Fluorinating hexagonal boron nitride/graphene multilayers into hybrid diamondlike nanofilms with tunable energy gap",
abstract = "Using ab initio calculations and quantum molecular dynamics simulations, we demonstrate that a few layers of graphene sandwiched between hexagonal boron nitride (h-BN) layers can undergo spontaneous transformation into hybrid cubic BN-diamond (c-BN/Dmd) nanofilms upon fluorination. This spontaneous transformation stems from the remarkably higher stability of thin c-BN/Dmd nanofilm with sp3 hybridization over the precursor multilayer with sp2 hybridization and is promoted by strong selectivity of fluorination with the boron atoms of the coating BN layers. Upon increasing the total number of multilayers, however, the transformation is no longer spontaneous due to emergence of the energy barrier. Nevertheless, adding more h-BN layers to the hybrid nanofilm can assist the transformation into c-BN/Dmd nanofilms upon fluorination. The electronic properties of the c-BN/Dmd nanofilms can be tuned by controlling the ratio of the BN component and film thickness, which can yield narrow-gap semiconductors for novel electronic applications. In addition, the energy gap in the nanofilms can be modulated linearly by applying external electric fields.",
author = "Zhuhua Zhang and Zeng, {Xiao Cheng} and Wanlin Guo",
year = "2011",
month = "11",
day = "10",
doi = "10.1021/jp207175u",
language = "English (US)",
volume = "115",
pages = "21678--21684",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "44",

}

TY - JOUR

T1 - Fluorinating hexagonal boron nitride/graphene multilayers into hybrid diamondlike nanofilms with tunable energy gap

AU - Zhang, Zhuhua

AU - Zeng, Xiao Cheng

AU - Guo, Wanlin

PY - 2011/11/10

Y1 - 2011/11/10

N2 - Using ab initio calculations and quantum molecular dynamics simulations, we demonstrate that a few layers of graphene sandwiched between hexagonal boron nitride (h-BN) layers can undergo spontaneous transformation into hybrid cubic BN-diamond (c-BN/Dmd) nanofilms upon fluorination. This spontaneous transformation stems from the remarkably higher stability of thin c-BN/Dmd nanofilm with sp3 hybridization over the precursor multilayer with sp2 hybridization and is promoted by strong selectivity of fluorination with the boron atoms of the coating BN layers. Upon increasing the total number of multilayers, however, the transformation is no longer spontaneous due to emergence of the energy barrier. Nevertheless, adding more h-BN layers to the hybrid nanofilm can assist the transformation into c-BN/Dmd nanofilms upon fluorination. The electronic properties of the c-BN/Dmd nanofilms can be tuned by controlling the ratio of the BN component and film thickness, which can yield narrow-gap semiconductors for novel electronic applications. In addition, the energy gap in the nanofilms can be modulated linearly by applying external electric fields.

AB - Using ab initio calculations and quantum molecular dynamics simulations, we demonstrate that a few layers of graphene sandwiched between hexagonal boron nitride (h-BN) layers can undergo spontaneous transformation into hybrid cubic BN-diamond (c-BN/Dmd) nanofilms upon fluorination. This spontaneous transformation stems from the remarkably higher stability of thin c-BN/Dmd nanofilm with sp3 hybridization over the precursor multilayer with sp2 hybridization and is promoted by strong selectivity of fluorination with the boron atoms of the coating BN layers. Upon increasing the total number of multilayers, however, the transformation is no longer spontaneous due to emergence of the energy barrier. Nevertheless, adding more h-BN layers to the hybrid nanofilm can assist the transformation into c-BN/Dmd nanofilms upon fluorination. The electronic properties of the c-BN/Dmd nanofilms can be tuned by controlling the ratio of the BN component and film thickness, which can yield narrow-gap semiconductors for novel electronic applications. In addition, the energy gap in the nanofilms can be modulated linearly by applying external electric fields.

UR - http://www.scopus.com/inward/record.url?scp=80455131285&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=80455131285&partnerID=8YFLogxK

U2 - 10.1021/jp207175u

DO - 10.1021/jp207175u

M3 - Article

AN - SCOPUS:80455131285

VL - 115

SP - 21678

EP - 21684

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 44

ER -