Mechanical and Electronic Properties of Graphyne and Its Family under Elastic Strain: Theoretical Predictions
Using the first-principles calculations, we investigate the mechanical and electronic properties of graphyne and its family under strain. It is found that the in-plane stiffness decreases with increasing the number of acetylenic linkages, which can be characterized by a simple scaling law. The band...
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| Veröffentlicht in: | Journal of physical chemistry. C 2013-07, Vol.117 (28), p.14804-14811 |
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| container_end_page | 14811 |
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| container_issue | 28 |
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| container_title | Journal of physical chemistry. C |
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| creator | Yue, Qu Chang, Shengli Kang, Jun Qin, Shiqiao Li, Jingbo |
| description | Using the first-principles calculations, we investigate the mechanical and electronic properties of graphyne and its family under strain. It is found that the in-plane stiffness decreases with increasing the number of acetylenic linkages, which can be characterized by a simple scaling law. The band gap of the graphyne family is found to be modified by applying strain through various approaches. While homogeneous tensile strain leads to an increase in the band gap, the homogeneous compressive strain as well as uniaxial tensile and compressive strains within the imposed range induce a reduction in it. Both graphyne and graphyne-3 under different tensile strains possess direct gaps at either M or S point of Brillouin zone, whereas the band gaps of graphdiyne and graphyne-4 are always direct and located at the Γ point, irrespective of strain types. Our study suggests a potential direction for fabrication of novel strain-tunable nanoelectronic and optoelectronic devices. |
| doi_str_mv | 10.1021/jp4021189 |
| format | Article |
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It is found that the in-plane stiffness decreases with increasing the number of acetylenic linkages, which can be characterized by a simple scaling law. The band gap of the graphyne family is found to be modified by applying strain through various approaches. While homogeneous tensile strain leads to an increase in the band gap, the homogeneous compressive strain as well as uniaxial tensile and compressive strains within the imposed range induce a reduction in it. Both graphyne and graphyne-3 under different tensile strains possess direct gaps at either M or S point of Brillouin zone, whereas the band gaps of graphdiyne and graphyne-4 are always direct and located at the Γ point, irrespective of strain types. 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C</title><addtitle>J. Phys. Chem. C</addtitle><description>Using the first-principles calculations, we investigate the mechanical and electronic properties of graphyne and its family under strain. It is found that the in-plane stiffness decreases with increasing the number of acetylenic linkages, which can be characterized by a simple scaling law. The band gap of the graphyne family is found to be modified by applying strain through various approaches. While homogeneous tensile strain leads to an increase in the band gap, the homogeneous compressive strain as well as uniaxial tensile and compressive strains within the imposed range induce a reduction in it. Both graphyne and graphyne-3 under different tensile strains possess direct gaps at either M or S point of Brillouin zone, whereas the band gaps of graphdiyne and graphyne-4 are always direct and located at the Γ point, irrespective of strain types. Our study suggests a potential direction for fabrication of novel strain-tunable nanoelectronic and optoelectronic devices.</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems</subject><subject>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</subject><subject>Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals</subject><subject>Exact sciences and technology</subject><subject>Fullerenes and related materials; diamonds, graphite</subject><subject>Materials science</subject><subject>Mechanical and acoustical properties of condensed matter</subject><subject>Mechanical properties of nanoscale materials</subject><subject>Physics</subject><subject>Specific materials</subject><issn>1932-7447</issn><issn>1932-7455</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNptkE9PAjEQxRujiYge_Aa9ePCw2ml3l11vhgCSYCQRz5uhf0LJ0t205cC3t4LBi6c3mfzey8wj5B7YEzAOz9s-TwJVfUEGUAuejfKiuDzP-eia3ISwZawQDMSA7N613KCzEluKTtFJq2X0XVrQpe967aPVgXaGzjz2m4PTR2oeA53izrYHundK-2TDEJPnM3q07oWuNrrzOh5jl14rK6PtXLglVwbboO9-dUi-ppPV-C1bfMzm49dFhryqY8a5EUaIWkJeclFCyXLN0GjgBuoSUKwrXkutCrmWCtasQqhzVRmlS5VEiiF5POVK34XgtWl6b3foDw2w5qen5txTYh9ObI8hnWs8OmnD2cBHJWMM-B-HMjTbbu9d-uCfvG9dk3TE</recordid><startdate>20130718</startdate><enddate>20130718</enddate><creator>Yue, Qu</creator><creator>Chang, Shengli</creator><creator>Kang, Jun</creator><creator>Qin, Shiqiao</creator><creator>Li, Jingbo</creator><general>American Chemical Society</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20130718</creationdate><title>Mechanical and Electronic Properties of Graphyne and Its Family under Elastic Strain: Theoretical Predictions</title><author>Yue, Qu ; Chang, Shengli ; Kang, Jun ; Qin, Shiqiao ; Li, Jingbo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a289t-22f3f339c1462361604e0afe12f1961a3b829ced5cbcd1b08a194d8fde6dd8fc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems</topic><topic>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</topic><topic>Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals</topic><topic>Exact sciences and technology</topic><topic>Fullerenes and related materials; diamonds, graphite</topic><topic>Materials science</topic><topic>Mechanical and acoustical properties of condensed matter</topic><topic>Mechanical properties of nanoscale materials</topic><topic>Physics</topic><topic>Specific materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yue, Qu</creatorcontrib><creatorcontrib>Chang, Shengli</creatorcontrib><creatorcontrib>Kang, Jun</creatorcontrib><creatorcontrib>Qin, Shiqiao</creatorcontrib><creatorcontrib>Li, Jingbo</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>Journal of physical chemistry. C</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yue, Qu</au><au>Chang, Shengli</au><au>Kang, Jun</au><au>Qin, Shiqiao</au><au>Li, Jingbo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Mechanical and Electronic Properties of Graphyne and Its Family under Elastic Strain: Theoretical Predictions</atitle><jtitle>Journal of physical chemistry. C</jtitle><addtitle>J. Phys. Chem. C</addtitle><date>2013-07-18</date><risdate>2013</risdate><volume>117</volume><issue>28</issue><spage>14804</spage><epage>14811</epage><pages>14804-14811</pages><issn>1932-7447</issn><eissn>1932-7455</eissn><abstract>Using the first-principles calculations, we investigate the mechanical and electronic properties of graphyne and its family under strain. It is found that the in-plane stiffness decreases with increasing the number of acetylenic linkages, which can be characterized by a simple scaling law. The band gap of the graphyne family is found to be modified by applying strain through various approaches. While homogeneous tensile strain leads to an increase in the band gap, the homogeneous compressive strain as well as uniaxial tensile and compressive strains within the imposed range induce a reduction in it. Both graphyne and graphyne-3 under different tensile strains possess direct gaps at either M or S point of Brillouin zone, whereas the band gaps of graphdiyne and graphyne-4 are always direct and located at the Γ point, irrespective of strain types. Our study suggests a potential direction for fabrication of novel strain-tunable nanoelectronic and optoelectronic devices.</abstract><cop>Columbus, OH</cop><pub>American Chemical Society</pub><doi>10.1021/jp4021189</doi><tpages>8</tpages></addata></record> |
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| subjects | Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals Exact sciences and technology Fullerenes and related materials diamonds, graphite Materials science Mechanical and acoustical properties of condensed matter Mechanical properties of nanoscale materials Physics Specific materials |
| title | Mechanical and Electronic Properties of Graphyne and Its Family under Elastic Strain: Theoretical Predictions |
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