Effect of chemical modification on electronic transport properties of carbyne
<p>Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and se...
محفوظ في:
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| مؤلفون آخرون: | , , |
| منشور في: |
2021
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| _version_ | 1864513567641829376 |
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| author | G. R. Berdiyorov (4435975) |
| author2 | U. Khalilov (2134630) H. Hamoudi (14151123) Erik C. Neyts (1512880) |
| author2_role | author author author |
| author_facet | G. R. Berdiyorov (4435975) U. Khalilov (2134630) H. Hamoudi (14151123) Erik C. Neyts (1512880) |
| author_role | author |
| dc.creator.none.fl_str_mv | G. R. Berdiyorov (4435975) U. Khalilov (2134630) H. Hamoudi (14151123) Erik C. Neyts (1512880) |
| dc.date.none.fl_str_mv | 2021-02-13T06:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1007/s10825-020-01639-7 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Effect_of_chemical_modification_on_electronic_transport_properties_of_carbyne/21597291 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Materials engineering Nanotechnology Physical sciences Condensed matter physics Carbyne Electronic transport Density functional theory Chemical functionalization |
| dc.title.none.fl_str_mv | Effect of chemical modification on electronic transport properties of carbyne |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p>Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.</p><h2>Other Information</h2> <p> Published in: Journal of Computational Electronics<br> License: <a href="https://creativecommons.org/licenses/by/4.0" target="_blank">https://creativecommons.org/licenses/by/4.0</a><br>See article on publisher's website: <a href="http://dx.doi.org/10.1007/s10825-020-01639-7" target="_blank">http://dx.doi.org/10.1007/s10825-020-01639-7</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_f40e28c4f2442fbcfc7f7b237d17fcc1 |
| identifier_str_mv | 10.1007/s10825-020-01639-7 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/21597291 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Effect of chemical modification on electronic transport properties of carbyneG. R. Berdiyorov (4435975)U. Khalilov (2134630)H. Hamoudi (14151123)Erik C. Neyts (1512880)EngineeringMaterials engineeringNanotechnologyPhysical sciencesCondensed matter physicsCarbyneElectronic transportDensity functional theoryChemical functionalization<p>Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.</p><h2>Other Information</h2> <p> Published in: Journal of Computational Electronics<br> License: <a href="https://creativecommons.org/licenses/by/4.0" target="_blank">https://creativecommons.org/licenses/by/4.0</a><br>See article on publisher's website: <a href="http://dx.doi.org/10.1007/s10825-020-01639-7" target="_blank">http://dx.doi.org/10.1007/s10825-020-01639-7</a></p>2021-02-13T06:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1007/s10825-020-01639-7https://figshare.com/articles/journal_contribution/Effect_of_chemical_modification_on_electronic_transport_properties_of_carbyne/21597291CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/215972912021-02-13T06:00:00Z |
| spellingShingle | Effect of chemical modification on electronic transport properties of carbyne G. R. Berdiyorov (4435975) Engineering Materials engineering Nanotechnology Physical sciences Condensed matter physics Carbyne Electronic transport Density functional theory Chemical functionalization |
| status_str | publishedVersion |
| title | Effect of chemical modification on electronic transport properties of carbyne |
| title_full | Effect of chemical modification on electronic transport properties of carbyne |
| title_fullStr | Effect of chemical modification on electronic transport properties of carbyne |
| title_full_unstemmed | Effect of chemical modification on electronic transport properties of carbyne |
| title_short | Effect of chemical modification on electronic transport properties of carbyne |
| title_sort | Effect of chemical modification on electronic transport properties of carbyne |
| topic | Engineering Materials engineering Nanotechnology Physical sciences Condensed matter physics Carbyne Electronic transport Density functional theory Chemical functionalization |