Tunable electronic structures of graphene/boron nitride heterobilayers

Fan, Yingcai; Zhao, Mingwen; Wang, Zhenhai; Zhang, Xuejuan; Zhang, Hongyu

doi:10.1063/1.3556640

Cited by 220 publications

(184 citation statements)

References 19 publications

Supporting

Mentioning

157

Contrasting

Order By: Relevance

“…There is redshift of about 0.3 eV for the first-two peaks, which can be attributed to the interlayer coupling. It is noteworthy that in the present DFT calculations, neither generalized gradient approximation nor local density approximation functional can reproduce the binding energy and interlayer distance of layered materials [35,36], due to their faults in describing the van der Waals' forces between layers. However, the variation trend of band gap of bulk graphyne in response to interlayer interaction revealed in this work is expected to be reasonable.…”

Section: Resultsmentioning

confidence: 99%

The roles of π electrons in the electronic structures and optical properties of graphyne

Tan

et al. 2012

Chin. Sci. Bull.

Self Cite

View full text Add to dashboard Cite

The electronic structures and optical properties of graphyne consisting of sp-and sp 2 -hybridized carbon atoms are studied using first-principles calculations. A tight-binding model of the 2p z orbitals are proposed to describe the electronic bands near the Fermi level. The results show that the natural band gap of graphyne originates from the inhomogeneous  bindings between differently-hybridized carbon atoms. The interlayer interactions of bulk graphyne narrow the band gap to 0.16 eV and result in redshift of the optical spectral peaks as compared to single-layered graphyne. graphyne, electronic structure, tight-binding model, first-principles calculation Citation:He X J, Tan J, Bu H X, et al. The roles of  electrons in the electronic structures and optical properties of graphyne.

show abstract

Section: Resultsmentioning

confidence: 99%

The roles of π electrons in the electronic structures and optical properties of graphyne

Tan

et al. 2012

Chin. Sci. Bull.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Notice that induced graphene band gaps in 2D van der Waals heterojunctions are typically sensitive to other external conditions, such as interlayer separation [56], showing that the band gap values increase gradually with the interlayer separation decrease, thus tunable, with potential applications for graphene-based field effect transistors.…”

Section: Van Der Waals Heterojunctionsmentioning

confidence: 99%

“…Hybrid G/h-BN heterojunctions [54][55][56][57][58] are the most widely studied topic in 2D van der Waals heterojunctions during the past few years. Theoretically, Giovannetti et al [54] proved that substrate-induced band gaps can be opened at the Dirac point of graphene on h-BN surfaces and the gap values are tunable as varying the the interfacial distance, which greatly improves the room temperature pinch-off characteristics of graphene-based field effect transistors.…”

Section: Introductionmentioning

confidence: 99%

“…Up to now, significant experimental and theoretical efforts have been made to characterize and explore new structures, properties and applications of 2D van der Waals heterojunctions, especially graphene based heterojunctions, such as graphene/hexagonal boron nitride (G/h-BN) [54][55][56][57][58], graphene/silicene (G/S) [59][60][61], graphene/phosphorene (G/P) [62][63][64], graphene/graphitic carbon nitride (G/g-C 3 N 4 ) [65][66][67], graphene/graphitic zinc oxide (G/g-ZnO) [68][69][70], graphene/molybdenum disulphide (G/MoS 2 ) [71][72][73][74][75], graphene/molybdenum disulfide (G/MoSe 2 ) [76][77][78], silicene/hexagonal boron nitride (S/h-BN) [79][80][81], silicene/molybdenum disulphide (S/MoS 2 ) [82][83][84], and TMDCs based heterojunctions [85][86][87]. These van der Waals heterojunctions show much more new properties far beyond their single components.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First-principles study of two-dimensional van der Waals heterojunctions

Yang

2016

Computational Materials Science

View full text Add to dashboard Cite

Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has recently received considerable interest owing to their outstanding optoelectronic properties and wide applications. Looking beyond this field, combining the electronic structures of 2D materials in ultrathin van der Waals heterojunctions has also emerged to widely study theoretically and experimentally to explore some new properties and potential applications beyond their single components. Here, this article reviews our recent theoretical studies on the structural, electronic, electrical and optical properties of 2D van der Waals heterojunctions using density functional theory calculations, including the Graphene/Silicene, Graphene/Phosphorene, Graphene/g-ZnO, Graphene/MoS2 and g-C3N4/MoS2 heterojunctions. Our theoretical simulations, designs and calculations show that novel 2D van der Waals heterojunctions provide a promising future for electronic, electrochemical, photovoltaic, photoresponsive and memory devices in the experiments.

show abstract

“…[10,14] For example, there is growing interest to tune the band gaps of 2D materials by adopting hybrid structures to utilize the large band gap of h-BN and the zero band gap of graphene to potentially realize a target band gap. [15][16][17] Now it has been revealed that mechanical strains can tune the band gaps of h-BN nanoribbons (h-BNNR). [18] This justifies the course to re-examine h-BN for all the extraordinary properties * Corresponding author.…”

mentioning

confidence: 99%

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

Wang

Wei

et al. 2013

Materials Research Letters

149

View full text Add to dashboard Cite

Current interest in two-dimensional materials extends from graphene to others systems like single-layer hexagonal boron-nitride (h-BN), for the possibility of making heterogeneous structures to achieve exceptional properties that cannot be realized in graphene. The electrically insulating h-BN and semi-metal graphene may open good opportunities to realize a semiconductor by manipulating the morphology and composition of such heterogeneous structures. Here we report the mechanical properties of h-BN and its band structures tuned by mechanical straining by using the density functional theory calculations. The elastic properties, both the Young's modulus and bending rigidity for h-BN, are isotropic. However, its failure strength and failure strain show strong anisotropy. We reveal that there is a bi-linear dependence of band gap on the applied tensile strains in h-BN. Mechanical strain can tune single-layer h-BN from an insulator to a semiconductor, with a band gap in the 4.7eV to 1.5eV range.

show abstract

Tunable electronic structures of graphene/boron nitride heterobilayers

Cited by 220 publications

References 19 publications

The roles of π electrons in the electronic structures and optical properties of graphyne

The roles of π electrons in the electronic structures and optical properties of graphyne

First-principles study of two-dimensional van der Waals heterojunctions

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

Contact Info

Product

Resources

About