Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene
Within the framework of stochastic reactive molecular dynamics simulations a statistical method for generating fluorinated graphene structures with desirable fluorine distribution is developed. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and s...
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| Veröffentlicht in: | Advanced theory and simulations 2020-04, Vol.3 (4), p.n/a |
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| container_title | Advanced theory and simulations |
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| creator | Yamaletdinov, Ruslan D. Katkov, Vsevolod L. Nikiforov, Yaroslav A. Okotrub, Alexander V. Osipov, Vladimir A. |
| description | Within the framework of stochastic reactive molecular dynamics simulations a statistical method for generating fluorinated graphene structures with desirable fluorine distribution is developed. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. A strong correlation between irregularities in fluorine distribution and electronic properties is found. In particular, proposed consideration allows for the reproduction of both the experimentally observed electron–hole asymmetry in transport properties of fluorinated graphene and a recently revealed conductivity peak at 10% fluoride content.
A new method for generation of fluorinated graphene structures with desirable fluorine distribution is presented. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. Irregularities in fluorine distribution lead to electron–hole asymmetry and formation of superstructures in electron density, which can explain an experimentally observed conductivity peak at 10% fluoride content. |
| doi_str_mv | 10.1002/adts.201900199 |
| format | Article |
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A new method for generation of fluorinated graphene structures with desirable fluorine distribution is presented. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. Irregularities in fluorine distribution lead to electron–hole asymmetry and formation of superstructures in electron density, which can explain an experimentally observed conductivity peak at 10% fluoride content.</description><identifier>ISSN: 2513-0390</identifier><identifier>EISSN: 2513-0390</identifier><identifier>DOI: 10.1002/adts.201900199</identifier><language>eng</language><subject>electron transport ; fluorinated graphene ; graphene ; molecular dynamics ; molecular modeling</subject><ispartof>Advanced theory and simulations, 2020-04, Vol.3 (4), p.n/a</ispartof><rights>2020 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2899-5e6c39440239c23770b03e3302d867d0c0d903e62e704384a3c3b63474b5f6df3</citedby><cites>FETCH-LOGICAL-c2899-5e6c39440239c23770b03e3302d867d0c0d903e62e704384a3c3b63474b5f6df3</cites><orcidid>0000-0001-8858-8862</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fadts.201900199$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fadts.201900199$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27903,27904,45553,45554</link.rule.ids></links><search><creatorcontrib>Yamaletdinov, Ruslan D.</creatorcontrib><creatorcontrib>Katkov, Vsevolod L.</creatorcontrib><creatorcontrib>Nikiforov, Yaroslav A.</creatorcontrib><creatorcontrib>Okotrub, Alexander V.</creatorcontrib><creatorcontrib>Osipov, Vladimir A.</creatorcontrib><title>Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene</title><title>Advanced theory and simulations</title><description>Within the framework of stochastic reactive molecular dynamics simulations a statistical method for generating fluorinated graphene structures with desirable fluorine distribution is developed. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. A strong correlation between irregularities in fluorine distribution and electronic properties is found. In particular, proposed consideration allows for the reproduction of both the experimentally observed electron–hole asymmetry in transport properties of fluorinated graphene and a recently revealed conductivity peak at 10% fluoride content.
A new method for generation of fluorinated graphene structures with desirable fluorine distribution is presented. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. Irregularities in fluorine distribution lead to electron–hole asymmetry and formation of superstructures in electron density, which can explain an experimentally observed conductivity peak at 10% fluoride content.</description><subject>electron transport</subject><subject>fluorinated graphene</subject><subject>graphene</subject><subject>molecular dynamics</subject><subject>molecular modeling</subject><issn>2513-0390</issn><issn>2513-0390</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNqFkE1PwzAMhiMEEtPYlXP-QIsTpx85TmMbE5NAopyrNE1EUUmqpAjt39NpfN04WLbs9_HhIeSaQcoA-I1qx5hyYBKmkmdkxjOGCaCE8z_zJVnE-AoTwAQUwGbkfm2t0SP1lm76dx86Z-ijGkcTXKTe0XU_XYN3naZVUC4OPoy0c99hNZqWboMaXowzV-TCqj6axVefk-fNulrdJfuH7W613Ceal1Immck1SiGAo9QciwIaQIMIvC3zogUNrZwWOTcFCCyFQo1NjqIQTWbz1uKcpKe_OvgYg7H1ELo3FQ41g_pooz7aqH9sTIA8AR9dbw7_pOvlbfX0y34C5PJi2Q</recordid><startdate>202004</startdate><enddate>202004</enddate><creator>Yamaletdinov, Ruslan D.</creator><creator>Katkov, Vsevolod L.</creator><creator>Nikiforov, Yaroslav A.</creator><creator>Okotrub, Alexander V.</creator><creator>Osipov, Vladimir A.</creator><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-8858-8862</orcidid></search><sort><creationdate>202004</creationdate><title>Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene</title><author>Yamaletdinov, Ruslan D. ; Katkov, Vsevolod L. ; Nikiforov, Yaroslav A. ; Okotrub, Alexander V. ; Osipov, Vladimir A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2899-5e6c39440239c23770b03e3302d867d0c0d903e62e704384a3c3b63474b5f6df3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>electron transport</topic><topic>fluorinated graphene</topic><topic>graphene</topic><topic>molecular dynamics</topic><topic>molecular modeling</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yamaletdinov, Ruslan D.</creatorcontrib><creatorcontrib>Katkov, Vsevolod L.</creatorcontrib><creatorcontrib>Nikiforov, Yaroslav A.</creatorcontrib><creatorcontrib>Okotrub, Alexander V.</creatorcontrib><creatorcontrib>Osipov, Vladimir A.</creatorcontrib><collection>CrossRef</collection><jtitle>Advanced theory and simulations</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yamaletdinov, Ruslan D.</au><au>Katkov, Vsevolod L.</au><au>Nikiforov, Yaroslav A.</au><au>Okotrub, Alexander V.</au><au>Osipov, Vladimir A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene</atitle><jtitle>Advanced theory and simulations</jtitle><date>2020-04</date><risdate>2020</risdate><volume>3</volume><issue>4</issue><epage>n/a</epage><issn>2513-0390</issn><eissn>2513-0390</eissn><abstract>Within the framework of stochastic reactive molecular dynamics simulations a statistical method for generating fluorinated graphene structures with desirable fluorine distribution is developed. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. A strong correlation between irregularities in fluorine distribution and electronic properties is found. In particular, proposed consideration allows for the reproduction of both the experimentally observed electron–hole asymmetry in transport properties of fluorinated graphene and a recently revealed conductivity peak at 10% fluoride content.
A new method for generation of fluorinated graphene structures with desirable fluorine distribution is presented. Electronic transport properties of fluorinated graphene in a wide range of functionalization degrees and system ordering are investigated. Irregularities in fluorine distribution lead to electron–hole asymmetry and formation of superstructures in electron density, which can explain an experimentally observed conductivity peak at 10% fluoride content.</abstract><doi>10.1002/adts.201900199</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0001-8858-8862</orcidid></addata></record> |
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| subjects | electron transport fluorinated graphene graphene molecular dynamics molecular modeling |
| title | Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene |
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