First principles study of van der Waals heterobilayers

Ukpong, Aniekan Magnus

doi:10.1016/j.cocom.2014.11.004

Cited by 36 publications

(26 citation statements)

References 90 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Our computed equilibrium interlayer distance using DFT for the graphene/h-BN heterobilayer is 2.53 Å, which is in close proximity with the reported value (2.58 Å) by Ukpong et al . 32 for graphene/h-BN heterobilayer. Our obtained equilibrium distances are also comparable to the reported 38 interlayer distances (3.57 Å to 3.75 Å) for bilayer h-BN using GGA in the scheme of PBE.…”

Section: Resultsmentioning

confidence: 99%

Stanene-hexagonal boron nitride heterobilayer: Structure and characterization of electronic property

Khan

Chakraborty

Acharjee

et al. 2017

Sci Rep

View full text Add to dashboard Cite

The structural and electronic properties of stanene/hexagonal boron nitride (Sn/h-BN) heterobilayer with different stacking patterns are studied using first principle calculations within the framework of density functional theory. The electronic band structure of different stacking patterns shows a direct band gap of ~30 meV at Dirac point and at the Fermi energy level with a Fermi velocity of ~0.53 × 106 ms−1. Linear Dirac dispersion relation is nearly preserved and the calculated small effective mass in the order of 0.05mo suggests high carrier mobility. Density of states and space charge distribution of the considered heterobilayer structure near the conduction and the valence bands show unsaturated π orbitals of stanene. This indicates that electronic carriers are expected to transport only through the stanene layer, thereby leaving the h-BN layer to be a good choice as a substrate for the heterostructure. We have also explored the modulation of the obtained band gap by changing the interlayer spacing between h-BN and Sn layer and by applying tensile biaxial strain to the heterostructure. A small increase in the band gap is observed with the increasing percentage of strain. Our results suggest that, Sn/h-BN heterostructure can be a potential candidate for Sn-based nanoelectronics and spintronic applications.

show abstract

Section: Resultsmentioning

confidence: 99%

Stanene-hexagonal boron nitride heterobilayer: Structure and characterization of electronic property

Khan

Chakraborty

Acharjee

et al. 2017

Sci Rep

View full text Add to dashboard Cite

show abstract

“…The plots are in good agreement with the work of ref. 63, which tested different k-point meshes to generate the DOS of graphene monolayer and bilayer structures. However, the DOS spectra of the bilayer heterostructure seem to be a simple sum of those of each constituent with a shi of the valence and conduction bands.…”

Section: Density Of States (Dos) Plotsmentioning

confidence: 99%

A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study

et al. 2019

View full text Add to dashboard Cite

The space within the interlayer of 2-dimensional (2D) nanosheets provides new and intriguing confined environments for molecular interactions. However, atomic level understanding of the adsorption mechanism of CO 2 confined within the interlayer of 2D nanosheets is still limited. Herein, we present a comparative study of the adsorption mechanisms of CO 2 confined within graphene-molybdenum disulfide (MoS 2 ) nanosheets using density functional theory (DFT). A comprehensive analysis of CO 2 adsorption energies (E AE ) at various interlayer spacings of different multilayer structures comprising graphene/graphene (GrapheneB) and MoS 2 /MoS 2 (MoS 2 B) bilayers as well as graphene/MoS 2 (GMoS 2 ) and MoS 2 /graphene (MoS 2 G) hybrids is performed to obtain the most stable adsorption configurations. It was found that 7.5Å and 8.5Å interlayer spacings are the most stable conformations for CO 2 adsorption on the bilayer and hybrid structures, respectively. Adsorption energies of the multilayer structures decreased in the following trend: MoS 2 B > GrapheneB > MoS 2 G > GMoS 2 . By incorporating van der Waals (vdW) interactions between the CO 2 molecule and the surfaces, we find that CO 2 binds more strongly on these multilayer structures. Furthermore, there is a slight discrepancy in the binding energies of CO 2 adsorption on the heterostructures (GMoS 2 , MoS 2 G) due to the modality of the atom arrangement (C-Mo-S-O and Mo-S-O-C) in both structures, indicating that conformational anisotropy determines to a certain degree its CO 2 adsorption energy. Meanwhile, Bader charge analysis shows that the interaction between CO 2 and these surfaces causes charge transfer and redistributions.By contrast, the density of states (DOS) plots show that CO 2 physisorption does not have a substantial effect on the electronic properties of graphene and MoS 2 . In summary, the results obtained in this study could serve as useful guidance in the preparation of graphene-MoS 2 nanosheets for the improved adsorption efficiency of CO 2 .

show abstract

“…Figure 4(b) shows that electrons mainly accumulate on the lowest carbon atoms in PG, and the topmost nitrogen atoms in P-BN 2 , unlike the case of graphene/h-BN heterostructure in which the electrons accumulate along the C-C and B-N bonds. 46 It is obvious that the charge redistribution is asymmetric between the two layers, resulting in the formation of the interface dipole moment leading to the inter-layer vdW interaction.…”

Section: Device Design and Performance Evaluationmentioning

confidence: 99%

Contact properties of a vdW heterostructure composed of penta-graphene and penta-BN2 sheets

Zhao

Guo

Wang

2018

Journal of Applied Physics

View full text Add to dashboard Cite

Recently, many efforts have been devoted to the study of 2D van der Waals (vdW) heterostructures because of their potential applications in new functional electronic and optoelectronic devices. Here, we propose a vdW heterostructure composed of the recently identified semiconducting penta-graphene (PG) and metallic penta-BN 2 (P-BN 2) monolayers. State-of-the-art theoretical calculations reveal that the intrinsic electronic properties of PG and P-BN 2 are well preserved in the heterostructure, an n-type Schottky barrier forms at the vertical interface between the two layers, and a negative band bending occurs at the lateral interface of the heterostructure and the PG monolayer. In addition, strain can be used to effectively tune the Schottky barrier. Both the Schottky barriers of electron and hole increase with stretching and decrease with compressing. More interestingly, the Schottky contact can be tuned from n-type to p-type when the interlayer distance between PG and P-BN 2 in the heterostructure is changed, showing a flexible controllability in device applications.

show abstract

First principles study of van der Waals heterobilayers

Cited by 36 publications

References 90 publications

Stanene-hexagonal boron nitride heterobilayer: Structure and characterization of electronic property

Stanene-hexagonal boron nitride heterobilayer: Structure and characterization of electronic property

A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study

Contact properties of a vdW heterostructure composed of penta-graphene and penta-BN2 sheets

Contact Info

Product

Resources

About

First principles study of van der Waals heterobilayers

Cited by 36 publications

References 90 publications

Stanene-hexagonal boron nitride heterobilayer: Structure and characterization of electronic property

Stanene-hexagonal boron nitride heterobilayer: Structure and characterization of electronic property

A comparative study of mechanisms of the adsorption of CO2 confined within graphene–MoS2 nanosheets: a DFT trend study

Contact properties of a vdW heterostructure composed of penta-graphene and penta-BN2 sheets

Contact Info

Product

Resources

About

A comparative study of mechanisms of the adsorption of CO₂ confined within graphene–MoS₂ nanosheets: a DFT trend study