Electronic properties of α-graphyne on hexagonal boron nitride and α-BNyne substrates

Di, Maoyun; Fu, Lin; Wang, Yong; Zhang, Kaiyu; Xu, Yongjie; Pan, Hongzhe; Du, Youwei; Tang, Nujiang

doi:10.1039/c9ra07869j

Cited by 3 publications

(2 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…From the profiles for the adsorption of PAHs on GYs, we retrieved the interlayer cohesion energies between graphene and various GYs, the numerical values of which are provided in Table . In the context of the emergence of novel applications for the van der Waals heterostructures, graphene–GY heterostructures are also beginning to be investigated. , We believe that our estimates of graphene–GY interlayer cohesion energies could be useful for researchers pursuing investigations on van der Waals heterostructures. Indeed, the energetics for the adsorption of PAHs with heteroatom substitutions and other π-systems on graphene are also shown to obey the linear relationship as in Figure a .…”

Section: Resultsmentioning

confidence: 98%

Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation

James

Swathi

2022

J. Phys. Chem. A

View full text Add to dashboard Cite

Research on the development of theoretical methodologies for modeling noncovalent interactions governing the adsorption of polycyclic aromatic hydrocarbons (PAHs) on graphene and other two-dimensional materials is being intensely pursued in recent times. Highly accurate empirical potentials have emerged as a viable alternative to first-principles calculations for performing large-scale simulations. Herein, we report exploration of the potential energy surfaces for the adsorption of catacondensed and peri-condensed PAHs on graphynes (GYs) using the improved Lennard-Jones (ILJ) potential. Initially, the ILJ potential is parametrized against benchmark electronic structure calculations performed on a selected set of PAH−GY complexes using dispersion-corrected density functional theory. The accuracy of the parametrization scheme is then assessed by a comparison of the adsorption features predicted from the ILJ potential with those computed using electronic structure calculations. The potential energy profiles as well as the single point energy calculations and geometry reoptimizations performed on the minimum-energy configurations predicted by the ILJ potential for a broader range of PAH−GY complexes provided a validation of the parametrization scheme. Finally, by an extrapolation of the PAH adsorption energies on various GYs, we estimated the interlayer cohesion energies for the van der Waals bilayer heterostructures of GYs with graphene to be in the range of 25−50 meV/atom.

show abstract

Section: Resultsmentioning

confidence: 98%

Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation

James

Swathi

2022

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…α-graphyne as a carbon-expanded version of graphene has been recently evidenced as an alternative zero-gap semiconductor [27]. The electronic properties of α-graphyne on hexagonal boron nitride are studied using first-principles calculations [28]. The magnetic properties of α-graphyne have been reported, in which the armchair α-graphyne nanoribbon is a nonmagnetic semiconductor with band gap as a function of ribbon width.…”

Section: Introductionmentioning

confidence: 99%

Overlap energy role investigation on location of π and π* electronic bands in α-graphyne

Ahmadi¹,

Rahmatpour²,

Rahmani³

2021

Phys. Scr.

View full text Add to dashboard Cite

Graphyne with outstanding properties is a promising material in technological applications such as sensors and optoelectronic devices. In this study, relaxation effect in the form of overlap energy variation on π and π* bands location of α-graphyne is investigated. Overlap energy can be controlled by external parameters such as stress and applied electric field. The Eigen values of band energy for eight possible cases based on the tight-binding model is calculated and the intertwined effect of single and double bonds energies as an overlap energy parameter is discussed. Moreover, a comparative study is done through tight-binding model and density functional theory method, which supports the accuracy of the presented model. The remarkable properties of α-graphyne mentioned in this research and obtained results bring new hopes for using of this material in nanoelectronics and optoelectronics applications.

show abstract

In pursuit of accurate interlayer potentials for twisted bilayer graphynes

Melekamburath

James

Rajeevan

et al. 2021

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Electronic properties of α-graphyne on hexagonal boron nitride and α-BNyne substrates

Abstract: Distinct band gaps appear in both of the heterostructures, while the linear band structure is retained in α-GY/α-BNy.

Cited by 3 publications

References 51 publications

Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation

Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation

Overlap energy role investigation on location of π and π* electronic bands in α-graphyne

In pursuit of accurate interlayer potentials for twisted bilayer graphynes

Contact Info

Product

Resources

About