Nonlinear elastic behavior and anisotropic electronic properties of two-dimensional borophene
Using first-principles density functional theory calculations, the mechanical and electronic properties of the three main (β12, χ3, and striped) phases of single-layer borophene sheets are calculated under in-plane uniaxial/biaxial strain, including the harmonic strain-energy regions of β12, χ3, and...
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description | Using first-principles density functional theory calculations, the mechanical and electronic properties of the three main (β12, χ3, and striped) phases of single-layer borophene sheets are calculated under in-plane uniaxial/biaxial strain, including the harmonic strain-energy regions of β12, χ3, and striped phases over the strain ranges of −3.5%–3.5%, −4.5%–4.5%, and −2.5%–2.5%, respectively, along the x direction (the direction of the highest bond orientation). We introduce a method by which the nonlinear behavior of these and any other two-dimensional materials can be investigated even above their ultimate strains, beyond which no-uniform plastic deformation occurs. Defining an appropriate deformation, and utilizing both continuum modeling and special equations based on the density functional theory, a method of computing second-, third-, and fourth-order elastic constants of the three different phases of borophene is presented that utilizes rectangular unit cells, which can substitute for any two-dimensional unit cell. Using this new method, 4 independent second-order, 6 third-order, and 9 fourth-order elastic constants are calculated, which is the complete set of elastic constants for two-dimensional structures. The electronic band structure of borophene shows anisotropic electronic behavior. Despite the metallic character of borophene sheets, applying directional strain based on deformation matrices creates a bandgap in some regions of the Brillouin zones, opening up the possibility of mechanical control of electronic properties. |
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We introduce a method by which the nonlinear behavior of these and any other two-dimensional materials can be investigated even above their ultimate strains, beyond which no-uniform plastic deformation occurs. Defining an appropriate deformation, and utilizing both continuum modeling and special equations based on the density functional theory, a method of computing second-, third-, and fourth-order elastic constants of the three different phases of borophene is presented that utilizes rectangular unit cells, which can substitute for any two-dimensional unit cell. Using this new method, 4 independent second-order, 6 third-order, and 9 fourth-order elastic constants are calculated, which is the complete set of elastic constants for two-dimensional structures. The electronic band structure of borophene shows anisotropic electronic behavior. Despite the metallic character of borophene sheets, applying directional strain based on deformation matrices creates a bandgap in some regions of the Brillouin zones, opening up the possibility of mechanical control of electronic properties.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/1.5079932</identifier><identifier>CODEN: JAPIAU</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Applied physics ; Borophene ; Brillouin zones ; Constants ; Continuum modeling ; Density functional theory ; Elastic anisotropy ; Elastic properties ; Elasticity ; First principles ; Phases ; Plastic deformation ; Sheets ; Two dimensional materials ; Unit cell</subject><ispartof>Journal of applied physics, 2019-04, Vol.125 (14)</ispartof><rights>Author(s)</rights><rights>2019 Author(s). 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We introduce a method by which the nonlinear behavior of these and any other two-dimensional materials can be investigated even above their ultimate strains, beyond which no-uniform plastic deformation occurs. Defining an appropriate deformation, and utilizing both continuum modeling and special equations based on the density functional theory, a method of computing second-, third-, and fourth-order elastic constants of the three different phases of borophene is presented that utilizes rectangular unit cells, which can substitute for any two-dimensional unit cell. Using this new method, 4 independent second-order, 6 third-order, and 9 fourth-order elastic constants are calculated, which is the complete set of elastic constants for two-dimensional structures. The electronic band structure of borophene shows anisotropic electronic behavior. Despite the metallic character of borophene sheets, applying directional strain based on deformation matrices creates a bandgap in some regions of the Brillouin zones, opening up the possibility of mechanical control of electronic properties.</description><subject>Applied physics</subject><subject>Borophene</subject><subject>Brillouin zones</subject><subject>Constants</subject><subject>Continuum modeling</subject><subject>Density functional theory</subject><subject>Elastic anisotropy</subject><subject>Elastic properties</subject><subject>Elasticity</subject><subject>First principles</subject><subject>Phases</subject><subject>Plastic deformation</subject><subject>Sheets</subject><subject>Two dimensional materials</subject><subject>Unit cell</subject><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp1kE1LAzEQhoMoWKsH_8GCJ4Wtk6SbTY5S_ALRix4lZLcTmrLdrEla8d8bbdGDeBjmZebhnQ9CTilMKAh-SScV1EpxtkdGFKQq66qCfTICYLSUqlaH5CjGJQClkqsReX30fed6NKHAzsTk2qLBhdk4HwrTz3O46FPwQ25gh22WfZZDrmBIDmPhbZHefTl3K-yj873pisbn9gJ7PCYH1nQRT3Z5TF5urp9nd-XD0-397OqhbDmrU9mAYpXlwk4rOrWCITLDmEXRGAZQo0DeohIopWigkS2VRk4RFYKsuZpbPiZnW9-819saY9JLvw55lagZg7oSitE6U-dbqg0-xoBWD8GtTPjQFPTX9zTVu-9l9mLLxtYlk_JdP_DGh19QD9_j_4X_On8CwmZ_ZA</recordid><startdate>20190414</startdate><enddate>20190414</enddate><creator>Faghihnasiri, Mahdi</creator><creator>Jafari, Homayoun</creator><creator>Ramazani, Ali</creator><creator>Shabani, Mostafa</creator><creator>Estalaki, Sina Malakpour</creator><creator>Larson, Ronald G.</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0001-8821-2128</orcidid><orcidid>https://orcid.org/0000-0002-4613-4659</orcidid><orcidid>https://orcid.org/0000-0001-7465-1963</orcidid><orcidid>https://orcid.org/0000-0002-6887-1086</orcidid></search><sort><creationdate>20190414</creationdate><title>Nonlinear elastic behavior and anisotropic electronic properties of two-dimensional borophene</title><author>Faghihnasiri, Mahdi ; Jafari, Homayoun ; Ramazani, Ali ; Shabani, Mostafa ; Estalaki, Sina Malakpour ; Larson, Ronald G.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c327t-b0925f36f4514f62ee2a22fe6ba2007e6e3ce96e886b0b8c18a84ee9e08739df3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Applied physics</topic><topic>Borophene</topic><topic>Brillouin zones</topic><topic>Constants</topic><topic>Continuum modeling</topic><topic>Density functional theory</topic><topic>Elastic anisotropy</topic><topic>Elastic properties</topic><topic>Elasticity</topic><topic>First principles</topic><topic>Phases</topic><topic>Plastic deformation</topic><topic>Sheets</topic><topic>Two dimensional materials</topic><topic>Unit cell</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Faghihnasiri, Mahdi</creatorcontrib><creatorcontrib>Jafari, Homayoun</creatorcontrib><creatorcontrib>Ramazani, Ali</creatorcontrib><creatorcontrib>Shabani, Mostafa</creatorcontrib><creatorcontrib>Estalaki, Sina Malakpour</creatorcontrib><creatorcontrib>Larson, Ronald G.</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Faghihnasiri, Mahdi</au><au>Jafari, Homayoun</au><au>Ramazani, Ali</au><au>Shabani, Mostafa</au><au>Estalaki, Sina Malakpour</au><au>Larson, Ronald G.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Nonlinear elastic behavior and anisotropic electronic properties of two-dimensional borophene</atitle><jtitle>Journal of applied physics</jtitle><date>2019-04-14</date><risdate>2019</risdate><volume>125</volume><issue>14</issue><issn>0021-8979</issn><eissn>1089-7550</eissn><coden>JAPIAU</coden><abstract>Using first-principles density functional theory calculations, the mechanical and electronic properties of the three main (β12, χ3, and striped) phases of single-layer borophene sheets are calculated under in-plane uniaxial/biaxial strain, including the harmonic strain-energy regions of β12, χ3, and striped phases over the strain ranges of −3.5%–3.5%, −4.5%–4.5%, and −2.5%–2.5%, respectively, along the x direction (the direction of the highest bond orientation). We introduce a method by which the nonlinear behavior of these and any other two-dimensional materials can be investigated even above their ultimate strains, beyond which no-uniform plastic deformation occurs. Defining an appropriate deformation, and utilizing both continuum modeling and special equations based on the density functional theory, a method of computing second-, third-, and fourth-order elastic constants of the three different phases of borophene is presented that utilizes rectangular unit cells, which can substitute for any two-dimensional unit cell. Using this new method, 4 independent second-order, 6 third-order, and 9 fourth-order elastic constants are calculated, which is the complete set of elastic constants for two-dimensional structures. The electronic band structure of borophene shows anisotropic electronic behavior. 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subjects | Applied physics Borophene Brillouin zones Constants Continuum modeling Density functional theory Elastic anisotropy Elastic properties Elasticity First principles Phases Plastic deformation Sheets Two dimensional materials Unit cell |
title | Nonlinear elastic behavior and anisotropic electronic properties of two-dimensional borophene |
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