Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bonds

The absence of a band gap in graphene is a hindrance to its application in electronic devices. Alternately, the complete replacement of carbon atoms with B and N atoms in graphene structures led to the formation of hexagonal boron nitride (h-BN) and caused the opening of its gap. Now, an exciting possibility is a partial substitution of C atoms with B and N atoms in the graphene structure, which caused the formation of a boron nitride composite with specified stoichiometry. BC2N nanotubes are more stable than other triple compounds due to the existence of a maximum number of B–N and C–C bonds. This paper focused on the nearest neighbor’s tight-binding method to explore the dispersion relation of BC2N, which has no chemical bond between its carbon atoms. More specifically, the band dispersion of this specific structure and the effects of energy hopping in boron–carbon and nitrogen–carbon atoms on the band gap are studied. Besides, the band structure is achieved from density functional theory (DFT) using the generalized gradient approximations (GGA) approximation method. This calculation shows that this specific structure is semimetal, and the band gap energy is 0.167 ev.

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Self-Ordered Orientation of Crystalline Hexagonal Boron Nitride Nanodomains Embedded in Boron Carbonitride Films for Band Gap Engineering

Coatings ◽

10.3390/coatings9030185 ◽

2019 ◽

Vol 9 (3) ◽

pp. 185 ◽

Cited By ~ 2

Author(s):

Yujing Li ◽

Wei Gao ◽

Fei Wang ◽

Dehe Zhao ◽

Yuyuan Zhang ◽

...

Keyword(s):

Band Gap ◽

Hexagonal Boron Nitride ◽

Boundary Effect ◽

Growth Conditions ◽

Structural Features ◽

Strongly Correlated ◽

Boron Carbonitride ◽

Band Gap Engineering ◽

Kinetic Growth ◽

C And N

Boron carbonitride (BCN) films containing hybridized bonds involving elements B, C, and N over wide compositional ranges enable an abundant variety of new materials, electronic structures, properties, and applications, owing to their semiconducting properties with variable band gaps. However, it still remains challenging to achieve band gap-engineered BCN ternary with a controllable composition and well-established ordered structure. Herein, we report on the synthesis and characterization of hybridized BCN materials, consisting of self-ordered hexagonal BN (h-BN) crystalline nanodomains, with its aligned basal planes preferentially perpendicular to the substrate, depending on the growth conditions. The observation of the two sets of different band absorptions suggests that the h-BN nanodomains are distinguished enough to resume their individual band gap identity from the BCN films, which decreases as the carbon content increases in the BCN matrix, due to the doping and/or boundary effect. Our results reveal that the structural features and band gap of this form of hybrid BCN films are strongly correlated with the kinetic growth factors, making it a great system for further fundamental physical research and for potential in the development of band gap-engineered applications in optoelectronics.

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Near band-gap photoluminescence properties of hexagonal boron nitride

Journal of Applied Physics ◽

10.1063/1.2925685 ◽

2008 ◽

Vol 103 (10) ◽

pp. 103520 ◽

Cited By ~ 67

Author(s):

Luc Museur ◽

Andrei Kanaev

Keyword(s):

Boron Nitride ◽

Band Gap ◽

Hexagonal Boron Nitride ◽

Photoluminescence Properties

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Mechanics and Mechanically Tunable Band Gap in Single-Layer Hexagonal Boron-Nitride

Materials Research Letters ◽

10.1080/21663831.2013.824516 ◽

2013 ◽

Vol 1 (4) ◽

pp. 200-206 ◽

Cited By ~ 87

Author(s):

Jiangtao Wu ◽

Baolin Wang ◽

Yujie Wei ◽

Ronggui Yang ◽

Mildred Dresselhaus

Keyword(s):

Boron Nitride ◽

Band Gap ◽

Hexagonal Boron Nitride ◽

Single Layer ◽

Tunable Band Gap

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Tunable doping and band gap of graphene on functionalized hexagonal boron nitride with hydrogen and fluorine

Physical Chemistry Chemical Physics ◽

10.1039/c3cp44460k ◽

2013 ◽

Vol 15 (14) ◽

pp. 5067 ◽

Cited By ~ 60

Author(s):

Shaobin Tang ◽

Jianping Yu ◽

Liangxian Liu

Keyword(s):

Boron Nitride ◽

Band Gap ◽

Hexagonal Boron Nitride

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Tuning Electronic and Structural Properties of Triple Layers of Intercalated Graphene and Hexagonal Boron Nitride: An Ab-initio Study.

MRS Proceedings ◽

10.1557/opl.2011.364 ◽

2011 ◽

Vol 1307 ◽

Author(s):

Samir S. Coutinho ◽

David L. Azevedo ◽

Douglas S. Galvão

Keyword(s):

Boron Nitride ◽

Electric Field ◽

Ab Initio ◽

Band Gap ◽

External Electric Field ◽

Structural Properties ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Electronic And Structural Properties ◽

Gap Values

ABSTRACTRecently, several experiments and theoretical studies demonstrated the possibility of tuning or modulating band gap values of nanostructures composed of bi-layer graphene, bi-layer hexagonal boron-nitride (BN) and hetero-layer combinations. These triple layers systems present several possibilities of stacking. In this work we report an ab initio (within the formalism of density functional theory (DFT)) study of structural and electronic properties of some of these stacked configurations. We observe that an applied external electric field can alter the electronic and structural properties of these systems. With the same value of the applied electric field the band gap values can be increased or decreased, depending on the layer stacking sequences. Strong geometrical deformations were observed. These results show that the application of an external electric field perpendicular to the stacked layers can effectively be used to modulate their inter-layer distances and/or their band gap values.

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