Tunable band gaps of mono-layer hexagonal BNC heterostructures

Qing Peng; Suvranu De

doi:10.1016/j.physe.2012.04.011

Tunable band gaps of mono-layer hexagonal BNC heterostructures

Qing Peng^*
, Suvranu De

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

78 Scopus citations

Abstract

We present an ab initio density functional theory (DFT)-based study of h-BN domain size effect on band gap of mono-layer h-BNC heterostructure modeled as (B ₃N ₃) _x(C ₆) _1-x. The atomic structures, electronic band structures, density of states and electron localization functions of h-BNC are examined as h-BN concentration ranged from 0% to 100%. We report that the electronic band gap energy of h-BNC can be continuously tuned in full range between that of two phases, graphene and h-BN, as a function of h-BN concentration. The origin of the tunable band gap in these heterostructures are due to the change in the electron localization with h-BN concentration.

Original language	English
Pages (from-to)	1662-1666
Number of pages	5
Journal	Physica E: Low-Dimensional Systems and Nanostructures
Volume	44
Issue number	7-8
DOIs	https://doi.org/10.1016/j.physe.2012.04.011
State	Published - Apr 2012
Externally published	Yes

Bibliographical note

Funding Information:
The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # BRBAA08-C-2-0130 .

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics

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10.1016/j.physe.2012.04.011

Cite this

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title = "Tunable band gaps of mono-layer hexagonal BNC heterostructures",

abstract = "We present an ab initio density functional theory (DFT)-based study of h-BN domain size effect on band gap of mono-layer h-BNC heterostructure modeled as (B 3N 3) x(C 6) 1-x. The atomic structures, electronic band structures, density of states and electron localization functions of h-BNC are examined as h-BN concentration ranged from 0\% to 100\%. We report that the electronic band gap energy of h-BNC can be continuously tuned in full range between that of two phases, graphene and h-BN, as a function of h-BN concentration. The origin of the tunable band gap in these heterostructures are due to the change in the electron localization with h-BN concentration.",

author = "Qing Peng and Suvranu De",

note = "Funding Information: The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant \# BRBAA08-C-2-0130 . ",

year = "2012",

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doi = "10.1016/j.physe.2012.04.011",

language = "English",

volume = "44",

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T1 - Tunable band gaps of mono-layer hexagonal BNC heterostructures

AU - Peng, Qing

AU - De, Suvranu

N1 - Funding Information: The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # BRBAA08-C-2-0130 .

PY - 2012/4

Y1 - 2012/4

N2 - We present an ab initio density functional theory (DFT)-based study of h-BN domain size effect on band gap of mono-layer h-BNC heterostructure modeled as (B 3N 3) x(C 6) 1-x. The atomic structures, electronic band structures, density of states and electron localization functions of h-BNC are examined as h-BN concentration ranged from 0% to 100%. We report that the electronic band gap energy of h-BNC can be continuously tuned in full range between that of two phases, graphene and h-BN, as a function of h-BN concentration. The origin of the tunable band gap in these heterostructures are due to the change in the electron localization with h-BN concentration.

AB - We present an ab initio density functional theory (DFT)-based study of h-BN domain size effect on band gap of mono-layer h-BNC heterostructure modeled as (B 3N 3) x(C 6) 1-x. The atomic structures, electronic band structures, density of states and electron localization functions of h-BNC are examined as h-BN concentration ranged from 0% to 100%. We report that the electronic band gap energy of h-BNC can be continuously tuned in full range between that of two phases, graphene and h-BN, as a function of h-BN concentration. The origin of the tunable band gap in these heterostructures are due to the change in the electron localization with h-BN concentration.

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JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

IS - 7-8

ER -

Tunable band gaps of mono-layer hexagonal BNC heterostructures

Abstract

Bibliographical note

ASJC Scopus subject areas

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