Mechanical and electromechanical properties of functionalized hexagonal boron nitride nanosheet: A density functional theory study

Abstract

Hydroxylation as a technique is mainly used to alter the chemical characteristics of hexagonal boron nitride (h-BN), affecting physical features as well as mechanical and electromechanical properties in the process, the extent of which remains unknown. In this study, effects of functionalization on the physical, mechanical, and electromechanical properties of h-BN, including the interlayer distance, Young's modulus, intrinsic strength, and bandgaps were investigated based on density functional theory. It was found that functionalized layers of h-BN have an average distance of about 5.48 Å. Analyzing mechanical properties of h-BN revealed great dependence on the degree of functionalization. For the amorphous hydroxylated hexagonal boron nitride nanosheets (OH-BNNS), the Young's modulus moves from 436 to 284 GPa as the coverage of -OH increases. The corresponding variations in the Young's modulus of the ordered OH-BNNS with analogous coverage are bigger at 460-290 GPa. The observed intrinsic strength suggested that mechanical properties are promising even after functionalization. Moreover, the resulted bandgap reduction drastically enhanced the electrical conductivity of this structure under imposed strains. The results from this work pave the way for future endeavors in h-BN nanocomposites research.

Hydroxylated boron nitride materials: from structures to functional applications

“…14a). For both configurations, at 60% coverage ratio, the interlayer distance approaches to a maximum of about 5.8 Å , not so far from the measured value of 6.9 Å [102]. In general, Young's modulus decreases under chemisorption of OH groups.…”

“…Because of the reactivity of boron compounds, theoretical calculations are essential to gain an in-depth insight into the electronic and mechanical properties of layered BN [2]. Density functional theory (DFT) and molecular dynamics (MD) simulations provide valuable predictions and corroborations on the impact of hydroxyl chemical species on the BNNSs surfaces [99][100][101][102][103][104].…”

“…The mechanical as well as the electromechanical properties of h-BNNSs, before and after hydroxylation, have also been investigated by DFT [102]. Two different hydroxylation configurations have been tested: ordered and amorphous.…”

Hydrous Proton Transfer through Graphene Interlayer: An Extraordinary Mechanism under Magnifier

“…[54][55][56][57] ReaxFF is a bond-order-based reactive force field that calculates the connectivity of the atoms from the interatomic distances that are updated at every step of the simulation. [58][59][60] A conventional channel using two parallel graphene sheets was created; the graphene nanosheets were based on a real model of graphene that is 7 nm in length and 3 nm in width.…”

Nanomechanical behavior and interfacial deformation beyond the elastic limit in 2D metal–organic framework nanosheets

“…For example, novel devices constructed from 2-D nanosheets show good tunability and efficacy in capacitance, 5,6 energy conversion, 7 electrocatalysis, 8 luminescence, 9 and gas separation. 10 While there are predictions of certain mechanical properties of 2-D structures at the nanoscale using theoretical techniques such as density functional theory 11,12 and molecular dynamics, [13][14][15][16] hitherto, to the best of our knowledge there is not yet any rigorous experimental study for quantifying the nanoscale mechanical behavior and interfacial effects of nanoporous MOF nanosheets (with atomic-sized pores) in the elastic-plastic regime. Lack of systematically characterized experimental data of mechanical properties is one of the limiting factors that hinders condent evaluation of the practicability of 2-D MOF nanosheets.…”