Theoretical insights into the built-in electric field and band offsets of BN/C heterostructured zigzag nanotubes

Fan, Yingcai; Hou, Keyu; Wang, Zhenhai; He, Tao; Zhang, Xuejuan; Zhang, Hongyu; Dong, Jianmin; Liu, Xiangdong; Zhao, Mingwen

doi:10.1088/0022-3727/44/9/095405

Cited by 19 publications

(12 citation statements)

References 35 publications

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“…Based on the macroscopic average V (z), one can calculate the band offsets of a-b junctions. [33][34][35] For example, the valence band offset DE VBO is given by 35…”

Section: Computational Detailsmentioning

confidence: 99%

“…In this work, we evaluate both VB and CB offsets directly by the potential-line-up method [33][34][35] to provide an energy band alignment for α − β mixed-phase Ga 2 O 3 . Furthermore, the effect of the bonding network near the interface on the band offsets with the charge depletion layer is addressed, which is particular useful to determine the size of catalyst particles because the sizes should be essentially less than or equal to twice the width of the space charge region for the full extent of band bending.…”

Section: Introductionmentioning

confidence: 99%

“…They are the discontinuities between the valence band maximum (VBM) or conduction band minimum (CBM) of each semiconductor at the common interface. In this work, we evaluate both the VB and CB offsets directly by the potential-line-up method [33][34][35] to provide an energy band alignment for a-b mixed-phase Ga 2 O 3 . Furthermore, the effect of the bonding network near the interface on the band offsets with a charge depletion layer is addressed.…”

Section: Introductionmentioning

confidence: 99%

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Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: mixed-phase junctions

Wang

Liang

et al. 2014

J. Mater. Chem. A

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Rational design and fabrication of mixed-phase oxide junctions is an attractive strategy in the photocatalytic applications. A new tuneable α-β mixed-phase Ga2O3 has recently been discovered to have the high activity in the photocatalytic water splitting. Here we perform a first-principles study to reveal the nature of efficient separation of photogenerated carriers achieved by the mixed-phase Ga2O3. It is found that the tensile strain and lattice misfitting at the interface junctions significantly tune their energy bands. As the interior angles between two components change, the characteristics of valence band-edge states can be significantly different. Through the analysis on the bonding strength of the bonds near the interfaces, and the comparison of calculated and experimentallyobserved carrier migration directions, we suggest a favorable junction for the efficient separation of photogenerated carriers which has a type-II band alignment with 0.35 eV higher valance band of α−Ga2O3 than that of β-Ga2O3, and the conduction band offset of only 0.07 eV. It seems that the electron migration across the phase boundary from the α− to β−Ga2O3 mainly follows the adiabatic electron-transfer mechanism due to the strong orbital coupling between the conduction bands of two phase materials.

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“…Based on the macroscopic average V (z), one can calculate the band offsets of a-b junctions. [33][34][35] For example, the valence band offset DE VBO is given by 35…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: mixed-phase junctions

Wang

Liang

et al. 2014

J. Mater. Chem. A

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“…Thus, it has great potential application in the development of future nano-devices 18 19 20 21 . In addition, it has been proved that the shape of the interface between graphene and h -BN domains on the hybrid graphene/ h -BN sheet affects its electronic properties significantly 17 22 23 24 25 .…”

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confidence: 99%

Mechanical properties and failure behaviors of the interface of hybrid graphene/hexagonal boron nitride sheets

Ding

Chen

2016

Sci Rep

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Hybrid graphene/h-BN sheet has been fabricated recently and verified to possess unusual physical properties. During the growth process, defects such as vacancies are unavoidably present at the interface between graphene and h-BN. In the present work, typical vacancy defects, which were located at the interface between graphene and h-BN, were studied by density functional theory. The interface structure, mechanical and electronic properties, and failure behavior of the hybrid graphene/h-BN sheet were investigated and compared. The results showed that the formation energy of the defective graphene/h-BN interface basically increased with increasing inflection angles. However, Young’s modulus for all graphene/h-BN systems studied decreased with the increase in inflection angles. The intrinsic strength of the hybrid graphene/h-BN sheets was affected not only by the inflection angles, but also by the type of interface connection and the type of defects. The energy band structure of the hybrid interface could be tuned by applying mechanical strain to the systems. These results demonstrated that vacancies introduced significant effects on the mechanical and electronic properties of the hybrid graphene/h-BN sheet.

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“…Recently, Y. Fan et.al 24 reported on BN/C heterostructured zigzag nanotubes predicting enhanced field-emission properties of the heterostructures . However, to date no study has been done on modifying the band offset of the BN/C heterostructured mono-layer.…”

Section: Introductionmentioning

confidence: 99%

Modification of the band offset in boronitrene

2011

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Using density functional methods within the generalized gradient approximation implemented in the Quantum Espresso codes, we modify the band offset in a single layer of boronitrene by substituting a double line of carbon atoms. This effectively introduces a line of dipoles at the interface. We considered various junctions of this system within the zigzag and armchair orientations. Our results show that the "zigzag-short" structure is energetically most stable with a formation energy of 0.502 eV, and with a band offset of 1.51 eV. The "zigzaglong" structure has a band offset of 1.99 eV. The armchair structures are non-polar while the zigzag-single structures show a charge accumulation for the C-substituted B and charge depletion for the C-substituted N at the junction. Consequently there is no shifting of the bands.

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Theoretical insights into the built-in electric field and band offsets of BN/C heterostructured zigzag nanotubes

Cited by 19 publications

References 35 publications

Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: mixed-phase junctions

Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: mixed-phase junctions

Mechanical properties and failure behaviors of the interface of hybrid graphene/hexagonal boron nitride sheets

Modification of the band offset in boronitrene

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