Loading…
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties
The structural and electronic properties of X C 7 ( X = B, Al, N, P, Ge) sheets were investigated through first-principles calculations. Two types of graphene-like sheets named g- and β-XC 7 with honeycomb lattice structures were considered. Their cohesive energies indicate that these sheets are en...
Saved in:
| Published in: | Theoretical chemistry accounts 2022-09, Vol.141 (9), Article 44 |
|---|---|
| Main Authors: | , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Citations: | Items that this one cites |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| cited_by | |
|---|---|
| cites | cdi_FETCH-LOGICAL-c200t-65ebd22907120b421ebd405dc120be0577cd53779b58cc3ff38162bb5df3d5d23 |
| container_end_page | |
| container_issue | 9 |
| container_start_page | |
| container_title | Theoretical chemistry accounts |
| container_volume | 141 |
| creator | Majidi, Roya Rabczuk, Timon |
| description | The structural and electronic properties of
X
C
7
(
X
= B, Al, N, P, Ge) sheets were investigated through first-principles calculations. Two types of graphene-like sheets named g- and β-XC
7
with honeycomb lattice structures were considered. Their cohesive energies indicate that these sheets are energetically favorable. Both g- and β-XC
7
sheets were found to have good stabilities. The results indicate that g-GeC
7
and β-GeC
7
sheets, as well as g-SiC
7
and β-SiC
7
sheets, are semiconductors. Their band gaps are dependent on the arrangement of Ge and C atoms. For
X
= B, Al, N, and P, the g- and β-XC
7
sheets are predicted to have metallic properties. Our results show that graphene-like XC
7
sheets with proper electronic properties may be good candidates for applications in modern and future nanoelectronic devices. |
| doi_str_mv | 10.1007/s00214-022-02906-5 |
| format | article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2699982721</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2699982721</sourcerecordid><originalsourceid>FETCH-LOGICAL-c200t-65ebd22907120b421ebd405dc120be0577cd53779b58cc3ff38162bb5df3d5d23</originalsourceid><addsrcrecordid>eNp9kE1OwzAQhSMEEqVwAVaW2IAUgz2J4wSJRamgIFXAokjdWYkzaVNCUuwUxI4t1-EgHIKT4P5I7FiMZkb-3rPmed4hZ6ecMXlmGQMeUgbgKmERFVteh4cBUIAg3N7McczHu96etTPmeBCy472O3hqal89Y27Kp04pMTDqfYo20Kp-QTChJ65x8f9FxX5Lj8c_H54WrS5_0Kp_c-eTBXwEDPCF2itjac2Jbs9Dtwjiz5RNWqFvT1KUmc9PM0bQl2n1vp0griweb3vUer69G_Rs6vB_c9ntDqoGxlkYCsxzcQZIDy0Lgbg2ZyPVyRSak1LkIpEwyEWsdFEUQ8wiyTORFkIscgq53tPZ1X78s0LZq1iyMu9MqiJIkiUECdxSsKW0aaw0Wam7K59S8K87UMl-1zle50NQqXyWcKFiLrIPrCZo_639Uv6-efdA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2699982721</pqid></control><display><type>article</type><title>Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties</title><source>Springer Nature</source><creator>Majidi, Roya ; Rabczuk, Timon</creator><creatorcontrib>Majidi, Roya ; Rabczuk, Timon</creatorcontrib><description>The structural and electronic properties of
X
C
7
(
X
= B, Al, N, P, Ge) sheets were investigated through first-principles calculations. Two types of graphene-like sheets named g- and β-XC
7
with honeycomb lattice structures were considered. Their cohesive energies indicate that these sheets are energetically favorable. Both g- and β-XC
7
sheets were found to have good stabilities. The results indicate that g-GeC
7
and β-GeC
7
sheets, as well as g-SiC
7
and β-SiC
7
sheets, are semiconductors. Their band gaps are dependent on the arrangement of Ge and C atoms. For
X
= B, Al, N, and P, the g- and β-XC
7
sheets are predicted to have metallic properties. Our results show that graphene-like XC
7
sheets with proper electronic properties may be good candidates for applications in modern and future nanoelectronic devices.</description><identifier>ISSN: 1432-881X</identifier><identifier>EISSN: 1432-2234</identifier><identifier>DOI: 10.1007/s00214-022-02906-5</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Atomic properties ; Atomic/Molecular Structure and Spectra ; Chemistry ; Chemistry and Materials Science ; First principles ; Graphene ; Inorganic Chemistry ; Nanoelectronics ; Nanotechnology devices ; Organic Chemistry ; Physical Chemistry ; Regular Article ; Sheets ; Theoretical and Computational Chemistry</subject><ispartof>Theoretical chemistry accounts, 2022-09, Vol.141 (9), Article 44</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c200t-65ebd22907120b421ebd405dc120be0577cd53779b58cc3ff38162bb5df3d5d23</cites><orcidid>0000-0001-8451-3695</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Majidi, Roya</creatorcontrib><creatorcontrib>Rabczuk, Timon</creatorcontrib><title>Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties</title><title>Theoretical chemistry accounts</title><addtitle>Theor Chem Acc</addtitle><description>The structural and electronic properties of
X
C
7
(
X
= B, Al, N, P, Ge) sheets were investigated through first-principles calculations. Two types of graphene-like sheets named g- and β-XC
7
with honeycomb lattice structures were considered. Their cohesive energies indicate that these sheets are energetically favorable. Both g- and β-XC
7
sheets were found to have good stabilities. The results indicate that g-GeC
7
and β-GeC
7
sheets, as well as g-SiC
7
and β-SiC
7
sheets, are semiconductors. Their band gaps are dependent on the arrangement of Ge and C atoms. For
X
= B, Al, N, and P, the g- and β-XC
7
sheets are predicted to have metallic properties. Our results show that graphene-like XC
7
sheets with proper electronic properties may be good candidates for applications in modern and future nanoelectronic devices.</description><subject>Atomic properties</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>First principles</subject><subject>Graphene</subject><subject>Inorganic Chemistry</subject><subject>Nanoelectronics</subject><subject>Nanotechnology devices</subject><subject>Organic Chemistry</subject><subject>Physical Chemistry</subject><subject>Regular Article</subject><subject>Sheets</subject><subject>Theoretical and Computational Chemistry</subject><issn>1432-881X</issn><issn>1432-2234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kE1OwzAQhSMEEqVwAVaW2IAUgz2J4wSJRamgIFXAokjdWYkzaVNCUuwUxI4t1-EgHIKT4P5I7FiMZkb-3rPmed4hZ6ecMXlmGQMeUgbgKmERFVteh4cBUIAg3N7McczHu96etTPmeBCy472O3hqal89Y27Kp04pMTDqfYo20Kp-QTChJ65x8f9FxX5Lj8c_H54WrS5_0Kp_c-eTBXwEDPCF2itjac2Jbs9Dtwjiz5RNWqFvT1KUmc9PM0bQl2n1vp0griweb3vUer69G_Rs6vB_c9ntDqoGxlkYCsxzcQZIDy0Lgbg2ZyPVyRSak1LkIpEwyEWsdFEUQ8wiyTORFkIscgq53tPZ1X78s0LZq1iyMu9MqiJIkiUECdxSsKW0aaw0Wam7K59S8K87UMl-1zle50NQqXyWcKFiLrIPrCZo_639Uv6-efdA</recordid><startdate>20220901</startdate><enddate>20220901</enddate><creator>Majidi, Roya</creator><creator>Rabczuk, Timon</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-8451-3695</orcidid></search><sort><creationdate>20220901</creationdate><title>Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties</title><author>Majidi, Roya ; Rabczuk, Timon</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c200t-65ebd22907120b421ebd405dc120be0577cd53779b58cc3ff38162bb5df3d5d23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Atomic properties</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>First principles</topic><topic>Graphene</topic><topic>Inorganic Chemistry</topic><topic>Nanoelectronics</topic><topic>Nanotechnology devices</topic><topic>Organic Chemistry</topic><topic>Physical Chemistry</topic><topic>Regular Article</topic><topic>Sheets</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Majidi, Roya</creatorcontrib><creatorcontrib>Rabczuk, Timon</creatorcontrib><collection>CrossRef</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Majidi, Roya</au><au>Rabczuk, Timon</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties</atitle><jtitle>Theoretical chemistry accounts</jtitle><stitle>Theor Chem Acc</stitle><date>2022-09-01</date><risdate>2022</risdate><volume>141</volume><issue>9</issue><artnum>44</artnum><issn>1432-881X</issn><eissn>1432-2234</eissn><abstract>The structural and electronic properties of
X
C
7
(
X
= B, Al, N, P, Ge) sheets were investigated through first-principles calculations. Two types of graphene-like sheets named g- and β-XC
7
with honeycomb lattice structures were considered. Their cohesive energies indicate that these sheets are energetically favorable. Both g- and β-XC
7
sheets were found to have good stabilities. The results indicate that g-GeC
7
and β-GeC
7
sheets, as well as g-SiC
7
and β-SiC
7
sheets, are semiconductors. Their band gaps are dependent on the arrangement of Ge and C atoms. For
X
= B, Al, N, and P, the g- and β-XC
7
sheets are predicted to have metallic properties. Our results show that graphene-like XC
7
sheets with proper electronic properties may be good candidates for applications in modern and future nanoelectronic devices.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00214-022-02906-5</doi><orcidid>https://orcid.org/0000-0001-8451-3695</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1432-881X |
| ispartof | Theoretical chemistry accounts, 2022-09, Vol.141 (9), Article 44 |
| issn | 1432-881X 1432-2234 |
| language | eng |
| recordid | cdi_proquest_journals_2699982721 |
| source | Springer Nature |
| subjects | Atomic properties Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science First principles Graphene Inorganic Chemistry Nanoelectronics Nanotechnology devices Organic Chemistry Physical Chemistry Regular Article Sheets Theoretical and Computational Chemistry |
| title | Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-04T02%3A35%3A23IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Two-dimensional%20graphene-like%20g-%20and%20%CE%B2-XC7%20(X%E2%80%89=%E2%80%89B,%20Al,%20N,%20P,%20and%20Ge)%20sheets:%20structural%20and%20electronic%20properties&rft.jtitle=Theoretical%20chemistry%20accounts&rft.au=Majidi,%20Roya&rft.date=2022-09-01&rft.volume=141&rft.issue=9&rft.artnum=44&rft.issn=1432-881X&rft.eissn=1432-2234&rft_id=info:doi/10.1007/s00214-022-02906-5&rft_dat=%3Cproquest_cross%3E2699982721%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c200t-65ebd22907120b421ebd405dc120be0577cd53779b58cc3ff38162bb5df3d5d23%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2699982721&rft_id=info:pmid/&rfr_iscdi=true |