The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure

Tang, Zhen‐Kun; Zhang, Yan Ning; Zhang, Deng Yu; Lau, Woon Ming; Liu, Li-Min

doi:10.1038/srep07007

Cited by 46 publications

(27 citation statements)

References 52 publications

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“…The conclusion is further confirmed by the formation energy [ Fig. 4(b) [31]. The similarity of surface energy and formation energy between two types NTs further validates the possibility of transition between ANTs and ZNTs, such as A6 and Z10.…”

Section: Computational Detailssupporting

confidence: 61%

Chiral vectors-tunable electronic property of MoS2 nanotubes

Yin

Yang

et al. 2016

Physica E: Low-dimensional Systems and Nanostructures

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It has been demonstrated that the mechanical and electronic properties of materials change significantly when the external dimension are confined to the nanoscale. Consequently, one-dimensional (1D) transition-metal dichalcogenide (TMDC) nanotubes (NTs), obtained from scrolling two-dimensional (2D) TMDC, have attracted much attentions because of their intriguing properties wherein the chirality of NTs plays a key role in affecting the electronic properties. Taking into the amount of speculations on the mechanism and the increasing needs for better device design and performance control, understanding the effect of chirality on the electronic properties is timely and relevant. Here, MoS 2 NTs are comprehensively studied by first-principles calculations. The results show that the armchair (6ch14) exhibits the indirect-band-gap and zigzag (10ch20) with direct-band-gap. Moreover, the carrier mobility is enhanced with the decrease of radial length, in accord with the smaller effective mass of hole and electron for both types NTs. Finally, the formation energy showed that the smaller the radial diameters is, the harder the NTs is to form. Moreover, the similarity of lattice parameters and formation energy implies a potential possibility of transition between two types of NTs with low index chiral vectors, such as ANT(6,6)/ZNT(10,0).

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Section: Computational Detailssupporting

confidence: 61%

Chiral vectors-tunable electronic property of MoS2 nanotubes

Yin

Yang

et al. 2016

Physica E: Low-dimensional Systems and Nanostructures

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“…To further analyze the basic physics of the interfacial interactions of a BiOX1/BiOX2 bilayer, we show the charge density distributions in the layer structure and charge density difference across the bilayer, with charge density difference defined as follows 34 :…”

Section: Resultsmentioning

confidence: 99%

Spatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting

Tang

Wang

Zhang

et al. 2016

Sci Rep

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The electronic structures and photocatalytic properties of bismuth oxyhalide bilayers (BiOX1/BiOX2, X1 and X2 are Cl, Br, I) are studied by density functional theory. Briefly, their compositionally tunable bandgaps range from 1.85 to 3.41 eV, suitable for sun-light absorption, and all bilayers have band-alignments good for photocatalytic water-splitting. Among them, heterogeneous BiOBr/BiOI bilayer is the best as it has the smallest bandgap. More importantly, photo-excitation of BiOBr/BiOI leads to electron supply to the conduction band minimum with localized states belonging mainly to bismuth of BiOBr where the H+/H2 half-reaction of water-splitting can be sustained. Meanwhile, holes generated by such photo-excitation are mainly derived from the iodine states of BiOI in the valence band maximum; thus, the O2/H2O half-reaction of water splitting is facilitated on BiOI. Detailed band-structure analysis also indicates that this intriguing spatial separation of photo-generated electron-hole pairs and the two half-reactions of water splitting are good for a wide photo-excitation spectrum from 2–5 eV; as such, BiOBr/BiOI bilayer can be an efficient photocatalyst for water-splitting, particularly with further optimization of its optical absorptivity.

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“…However, it could inferred from the formation energy that the ANTs is more stable than ZNTs for larger radial diameters, as well, ZNTs is more stable for smaller ones. This is different from the MoS 2 nanoribbons, where the formation energy of zigzag MoS 2 nanoribbons are lower than those of the armchair MoS 2 [31]. The similarity between two types NTs further validates the possibility of transition between ANTs and ZNTs, such as A6 and Z10.…”

Section: Resultsmentioning

confidence: 86%

Chiral vectors-tunable electronic property of MoS2 nanotubes

Yin

Yang

et al. 2016

Physica E: Low-dimensional Systems and Nanostructures

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The chirality plays a critical role in affecting the electronic property, wherein the armchair nanotube exhibits the indirect-band-gap and zigzag with direct-band-gap. The MoS 2 NTs with lower chiral vectors occupy the relatively higher carrier mobility for both armchair and zigzag types. The similarity of lattice parameters and formation energy implies a potential possibility of transition between two types of NTs with low index chiral vectors. a b s t r a c tIt has been demonstrated that the mechanical and electronic properties of materials change significantly when the external dimension are confined to the nanoscale. Consequently, one-dimensional (1D) transition-metal dichalcogenide (TMDC) nanotubes (NTs), obtained from scrolling 2D TMDC, have attracted much attentions because of their intriguing properties and the chirality plays a key role in affecting the electronic properties. Taking the amount of speculations on the mechanism and the increasing needs for better device design and performance control, understanding the effect of chirality on the electronic properties is timely and relevant. Here, MoS 2 NTs are comprehensively studied by first-principles calculations. The results show that the armchair (6 rchr14) exhibits the indirect-band-gap and zigzag (10 r chr20) with direct-band-gap. Moreover, the carrier mobility is enhanced with the decrease of radial length, in accord with the smaller effective mass of hole and electron for both types NTs. Finally, the formation energy showed that the smaller the radial diameters is, the harder the NTs is to form. Moreover, the similarity of lattice parameters and formation energy implies a potential possibility of transition between two types of NTs with low index chiral vectors, such as ANT(6,6)/ZNT(10,0).

show abstract

The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure

Cited by 46 publications

References 52 publications

Chiral vectors-tunable electronic property of MoS2 nanotubes

Chiral vectors-tunable electronic property of MoS2 nanotubes

Spatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting

Chiral vectors-tunable electronic property of MoS2 nanotubes

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