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

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...

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Veröffentlicht in:The Journal of chemical physics 2018-09, Vol.149 (11), p.114701-114701
Hauptverfasser: Hosseini, Ehsan, Zakertabrizi, Mohammad, Habibnejad Korayem, Asghar, Chang, Zhenyue
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container_end_page 114701
container_issue 11
container_start_page 114701
container_title The Journal of chemical physics
container_volume 149
creator Hosseini, Ehsan
Zakertabrizi, Mohammad
Habibnejad Korayem, Asghar
Chang, Zhenyue
description 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.
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source AIP Journals Complete; Alma/SFX Local Collection
subjects Boron
Boron nitride
Density functional theory
Dependence
Electrical resistivity
Hydroxylation
Interlayers
Mechanical properties
Modulus of elasticity
Nanocomposites
Nanosheets
Organic chemistry
Physics
title Mechanical and electromechanical properties of functionalized hexagonal boron nitride nanosheet: A density functional theory study
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