Mechanical responses of borophene sheets: a first-principles study

Lü

Phys. Chem. Chem. Phys.

et al. 2016

107

We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a-and b-direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a-direction is only 0.12, but it can be as large as 0.30 along the b-direction. Compared to borophene and other 2D materials (graphene, graphane, silicene, silicane, h-BN, phosphorene and MoS 2 ), borophane presents the most remarkable anisotropy in inplane ultimate strain, which is very important for strain engineering. Furthermore, the phonon dispersions under the three applied strains indicate that borophane can withstand up to 5% and 15% uniaxial tensile strain along the a-and b-direction, respectively, and 9% biaxial tensile strain, indicating that mechanical failure in borophane is likely to originate from phonon instability.

Section: Mechanical Propertiesmentioning

confidence: 99%

High anisotropy of fully hydrogenated borophene

Lü

Phys. Chem. Chem. Phys.

et al. 2016

107

“…Free edges in the borophene nanoribbon were found to be important for mechanical, electronic, magnetic, and thermal transport properties343536. The strain effect has been studied for mechanical properties283738, or magnetic properties in borophene39. Several defects were predicted to cause considerable effects on the anisotropic mechanical properties of the borophene30.…”

mentioning

confidence: 99%

Molecular dynamics simulations for mechanical properties of borophene: parameterization of valence force field model and Stillinger-Weber potential

Zhou

Jiang

2017

Sci Rep

While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the two efficient empirical potentials developed in the present work for the interaction of borophene with low-energy triangular structure. The first one is the valence force field model, which is developed with the assistance of the phonon dispersion of borophene. The valence force field model is a linear potential, so it is rather efficient for the calculation of linear quantities in borophene. The second one is the Stillinger-Weber potential, whose parameters are derived based on the valence force field model. The Stillinger-Weber potential is applicable in molecular dynamics simulations of nonlinear physical or mechanical quantities in borophene.

“…5 shows the total density of states (TDOS) and indicates that both the borophene and borophene/gas structures are metal systems. 19 The density peak of the borophene/gas structures has increased; thus, the electrical conductivity of borophene/gas has increased. For the borophene/NO and borophene/NO 2 systems, the DOS peak shifts to the right compared with pure borophene, indicating a decrease in the stability of the adsorption system.…”

Section: B Electronic Properties Of the Borophene/co And Borophene/cmentioning

confidence: 99%

“…Thus, theoretical studies on the structures and properties of 2D boron materials have also been carried out. [13][14][15] Recently, 2D boron sheets (borophene) with rectangular structures were successfully grown on single-crystal Ag (111) substrates by Mannix et al 16 Borophene shows unique anisotropic metallic properties, mechanical properties, and large specific surface area, [17][18][19][20][21] which are similar to the properties of graphene and other 2D materials formed from single elements. Therefore, there has been a great upsurge in research on the structure and properties of borophene.…”

Section: Introductionmentioning

confidence: 99%

A first-principles study of gas molecule adsorption on borophene

et al. 2017

Borophene, a new two-dimensional material, was recently synthesized. The unique anisotropic structure and excellent properties of borophene have attracted considerable research interest. This paper presents a first-principles study of the adsorption of gas molecules (CO, CO2, NH3, NO, NO2 and CH4) on borophene. The adsorption configurations, adsorption energies and electronic properties of the gas molecules absorpted on borophene are determined, and the mechanisms of the interactions between the gas molecules and borophene are evaluated. We find that CO, CO2, NH3, NO and NO2 are chemisorbed on borophene, while CH4 is physisorbed on borophene. Furthermore, our calculation also indicate that CO and CO2 are chemisorbed on borophene with moderate adsorption energy and NO, NO2 and NH3 are chemisorbed on borophene via strong covalent bonds. Moreover, CO is found as an electron donor, while CO2 an electron acceptor. The chemisorption of CO and CO2 on borophene increases the electrical conductivity, so It seems that borophene has the potential to be used in high-sensitivity CO and CO2 gas sensors.