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 |
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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. |
doi_str_mv | 10.1063/1.5043252 |
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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.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.5043252</identifier><identifier>PMID: 30243282</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Boron ; Boron nitride ; Density functional theory ; Dependence ; Electrical resistivity ; Hydroxylation ; Interlayers ; Mechanical properties ; Modulus of elasticity ; Nanocomposites ; Nanosheets ; Organic chemistry ; Physics</subject><ispartof>The Journal of chemical physics, 2018-09, Vol.149 (11), p.114701-114701</ispartof><rights>Author(s)</rights><rights>2018 Author(s). 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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.</description><subject>Boron</subject><subject>Boron nitride</subject><subject>Density functional theory</subject><subject>Dependence</subject><subject>Electrical resistivity</subject><subject>Hydroxylation</subject><subject>Interlayers</subject><subject>Mechanical properties</subject><subject>Modulus of elasticity</subject><subject>Nanocomposites</subject><subject>Nanosheets</subject><subject>Organic chemistry</subject><subject>Physics</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp90U1rFDEYB_Agit1WD34BCXixwtQnr5N4K8U3qHjR85DJPOOmzCZrkhHXo5_cWXZtRcFTSPjln5c_IU8YXDDQ4iW7UCAFV_weWTEwtmm1hftkBcBZYzXoE3Jayg0AsJbLh-REAF-84Svy8wP6tYvBu4m6OFCc0NecNner25y2mGvAQtNIxzn6GlJ0U_iBA13jd_dlP6N9yinSGGoOA9LoYiprxPqKXtIBYwl198deWteY8o6WOg-7R-TB6KaCj4_jGfn85vWnq3fN9ce3768urxsvmakN98jNKJTimlvPJMjeWmVB9NL20nCueuu00qh6J0CN0thFjpoNoIxhUpyR54fc5UVfZyy124TicZpcxDSXjjPGWslaIxb67C96k-a8XHyvwCirhWgXdX5QPqdSMo7dNoeNy7uOQbcvpmPdsZjFPj0mzv0Gh1v5u4kFvDiA4kN1-2-6Nd9SvkvqtsP4P_zv0b8AihikYQ</recordid><startdate>20180921</startdate><enddate>20180921</enddate><creator>Hosseini, Ehsan</creator><creator>Zakertabrizi, Mohammad</creator><creator>Habibnejad Korayem, Asghar</creator><creator>Chang, Zhenyue</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-7938-1835</orcidid><orcidid>https://orcid.org/0000000179381835</orcidid></search><sort><creationdate>20180921</creationdate><title>Mechanical and electromechanical properties of functionalized hexagonal boron nitride nanosheet: A density functional theory study</title><author>Hosseini, Ehsan ; Zakertabrizi, Mohammad ; Habibnejad Korayem, Asghar ; Chang, Zhenyue</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c418t-2ce28f3552629c1404b995903b49b48225b9a656e5ba305f489262f61d0588143</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Boron</topic><topic>Boron nitride</topic><topic>Density functional theory</topic><topic>Dependence</topic><topic>Electrical resistivity</topic><topic>Hydroxylation</topic><topic>Interlayers</topic><topic>Mechanical properties</topic><topic>Modulus of elasticity</topic><topic>Nanocomposites</topic><topic>Nanosheets</topic><topic>Organic chemistry</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hosseini, Ehsan</creatorcontrib><creatorcontrib>Zakertabrizi, Mohammad</creatorcontrib><creatorcontrib>Habibnejad Korayem, Asghar</creatorcontrib><creatorcontrib>Chang, Zhenyue</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hosseini, Ehsan</au><au>Zakertabrizi, Mohammad</au><au>Habibnejad Korayem, Asghar</au><au>Chang, Zhenyue</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Mechanical and electromechanical properties of functionalized hexagonal boron nitride nanosheet: A density functional theory study</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2018-09-21</date><risdate>2018</risdate><volume>149</volume><issue>11</issue><spage>114701</spage><epage>114701</epage><pages>114701-114701</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><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. 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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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