Doping of some corannulenes of general formula C5n2H5n (n = 2,3,4) with boron–nitride (B–N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices
The electronic, optoelectronic, linear and nonlinear optical (NLO) properties of some corannulenes of formula C 5n 2 H 5n (with n = [2,4]), doped with boron–nitride units at the rim position, have been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. This...
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| Veröffentlicht in: | Polymer bulletin (Berlin, Germany) Germany), 2024-04, Vol.81 (6), p.4911-4933 |
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| creator | Aloumko, Barnabas Tchangnwa Nya, Fridolin Souop Tala Foadin, Crevain Bouba Ousmanou, Marius Wilson Ejuh, Geh |
| description | The electronic, optoelectronic, linear and nonlinear optical (NLO) properties of some corannulenes of formula C
5n
2
H
5n
(with
n
= [2,4]), doped with boron–nitride units at the rim position, have been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. This work aims to substitute B–N units at the rim position in some corannulene structures in order to propose new materials for electronic, optoelectronic and nonlinear optical applications. According to the investigations carried out, the analysis of the cohesive energies of the studied corannulene derivatives indicates that they are energetically stable materials. Based on the |HOMO–LUMO| energy gap values, we find that corannulenes doped with B–N units at the rim position exhibit the same semiconducting nature as the parent structure from which they derive. Moreover, the value of first-order hyperpolarizability (
β
0
) of structures containing B–N isoelectronic units at the rim position in corannulenes is higher than that of the urea molecule considered as a reference molecule commonly used in nonlinear optics (NLO). We hope that the present work will also pave the way for the design of high-performance nonlinear optical materials based on boron–nitride-doped corannulene at the rim position. TD/B3LYP-D3/6–31 + G(d) calculations revealed that among the proposed derivatives, the compounds C
35
B
5
N
5
H
15
and C
70
B
5
N
5
H
20
exhibit high photo-current response in the visible range. This gives these new materials good performances for optoelectronic applications. Although all the studied properties of the doped structures with B–N units at the rim position are not better than those at the spoke position reported in the literature, these proposed systems have good capabilities to be used as suitable organic semiconductors in the photovoltaic field. |
| doi_str_mv | 10.1007/s00289-023-04931-1 |
| format | Article |
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5n
2
H
5n
(with
n
= [2,4]), doped with boron–nitride units at the rim position, have been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. This work aims to substitute B–N units at the rim position in some corannulene structures in order to propose new materials for electronic, optoelectronic and nonlinear optical applications. According to the investigations carried out, the analysis of the cohesive energies of the studied corannulene derivatives indicates that they are energetically stable materials. Based on the |HOMO–LUMO| energy gap values, we find that corannulenes doped with B–N units at the rim position exhibit the same semiconducting nature as the parent structure from which they derive. Moreover, the value of first-order hyperpolarizability (
β
0
) of structures containing B–N isoelectronic units at the rim position in corannulenes is higher than that of the urea molecule considered as a reference molecule commonly used in nonlinear optics (NLO). We hope that the present work will also pave the way for the design of high-performance nonlinear optical materials based on boron–nitride-doped corannulene at the rim position. TD/B3LYP-D3/6–31 + G(d) calculations revealed that among the proposed derivatives, the compounds C
35
B
5
N
5
H
15
and C
70
B
5
N
5
H
20
exhibit high photo-current response in the visible range. This gives these new materials good performances for optoelectronic applications. Although all the studied properties of the doped structures with B–N units at the rim position are not better than those at the spoke position reported in the literature, these proposed systems have good capabilities to be used as suitable organic semiconductors in the photovoltaic field.</description><identifier>ISSN: 0170-0839</identifier><identifier>EISSN: 1436-2449</identifier><identifier>DOI: 10.1007/s00289-023-04931-1</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Boron ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Complex Fluids and Microfluidics ; Density functional theory ; Efficiency ; Energy ; Energy gap ; Geometry ; Mathematical analysis ; Molecular orbitals ; Molecular structure ; Nanomaterials ; Nitrides ; Nitrogen ; Nonlinear optics ; Optical materials ; Optical properties ; Optics ; Optoelectronic devices ; Organic Chemistry ; Organic semiconductors ; Original Paper ; Photovoltaic cells ; Physical Chemistry ; Polymer Sciences ; Soft and Granular Matter</subject><ispartof>Polymer bulletin (Berlin, Germany), 2024-04, Vol.81 (6), p.4911-4933</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) 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><citedby>FETCH-LOGICAL-c277t-57505af3ccb59c6438b420c5b92f6c975fed06ac88a37572c2a239b6b57e2eae3</citedby><cites>FETCH-LOGICAL-c277t-57505af3ccb59c6438b420c5b92f6c975fed06ac88a37572c2a239b6b57e2eae3</cites><orcidid>0000-0002-8882-6987</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00289-023-04931-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00289-023-04931-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>315,781,785,27929,27930,41493,42562,51324</link.rule.ids></links><search><creatorcontrib>Aloumko, Barnabas</creatorcontrib><creatorcontrib>Tchangnwa Nya, Fridolin</creatorcontrib><creatorcontrib>Souop Tala Foadin, Crevain</creatorcontrib><creatorcontrib>Bouba Ousmanou, Marius</creatorcontrib><creatorcontrib>Wilson Ejuh, Geh</creatorcontrib><title>Doping of some corannulenes of general formula C5n2H5n (n = 2,3,4) with boron–nitride (B–N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices</title><title>Polymer bulletin (Berlin, Germany)</title><addtitle>Polym. Bull</addtitle><description>The electronic, optoelectronic, linear and nonlinear optical (NLO) properties of some corannulenes of formula C
5n
2
H
5n
(with
n
= [2,4]), doped with boron–nitride units at the rim position, have been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. This work aims to substitute B–N units at the rim position in some corannulene structures in order to propose new materials for electronic, optoelectronic and nonlinear optical applications. According to the investigations carried out, the analysis of the cohesive energies of the studied corannulene derivatives indicates that they are energetically stable materials. Based on the |HOMO–LUMO| energy gap values, we find that corannulenes doped with B–N units at the rim position exhibit the same semiconducting nature as the parent structure from which they derive. Moreover, the value of first-order hyperpolarizability (
β
0
) of structures containing B–N isoelectronic units at the rim position in corannulenes is higher than that of the urea molecule considered as a reference molecule commonly used in nonlinear optics (NLO). We hope that the present work will also pave the way for the design of high-performance nonlinear optical materials based on boron–nitride-doped corannulene at the rim position. TD/B3LYP-D3/6–31 + G(d) calculations revealed that among the proposed derivatives, the compounds C
35
B
5
N
5
H
15
and C
70
B
5
N
5
H
20
exhibit high photo-current response in the visible range. This gives these new materials good performances for optoelectronic applications. Although all the studied properties of the doped structures with B–N units at the rim position are not better than those at the spoke position reported in the literature, these proposed systems have good capabilities to be used as suitable organic semiconductors in the photovoltaic field.</description><subject>Boron</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Complex Fluids and Microfluidics</subject><subject>Density functional theory</subject><subject>Efficiency</subject><subject>Energy</subject><subject>Energy gap</subject><subject>Geometry</subject><subject>Mathematical analysis</subject><subject>Molecular orbitals</subject><subject>Molecular structure</subject><subject>Nanomaterials</subject><subject>Nitrides</subject><subject>Nitrogen</subject><subject>Nonlinear optics</subject><subject>Optical materials</subject><subject>Optical properties</subject><subject>Optics</subject><subject>Optoelectronic devices</subject><subject>Organic Chemistry</subject><subject>Organic semiconductors</subject><subject>Original Paper</subject><subject>Photovoltaic cells</subject><subject>Physical Chemistry</subject><subject>Polymer Sciences</subject><subject>Soft and Granular Matter</subject><issn>0170-0839</issn><issn>1436-2449</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNqFUb1uFDEYtBBIHIEXoPokmkS6Jf73GokCLkAiRdBAvfL6vBdHe_Zie0F0tKl5KZ4jT4I3hwQVFNbnmW9mLHkQekrwc4KxOs0Y01Y3mLIGc81IQ-6hFeFMNpRzfR-tMFG4wS3TD9GjnK9xxVKSFfp5FicfdhAHyHHvwMZkQphHF1xeyF29JDPCENN-Hg1sRKDnIsBxuP1-87IeumZrfgJffbmCPqZY-R_Bl-S3Do5fV_D-BOZKZDAFypWD5PcwxeyLj-EFmGkavTULyOADuNHZUlO8zWuIU4l_EWDCFkIMow_OpGW7kFv3xVuXH6MHgxmze_J7HqFPb9983Jw3lx_eXWxeXTaWKlUaoQQWZmDW9kJbyVnbc4qt6DUdpNVKDG6LpbFta5gSilpqKNO97IVy1BnHjtCzQ-6U4ufZ5dJdxzmF-mRHtWKEc0n5f1RUCyVpW1X0oLIp5pzc0E31d0z61hHcLb12h1672mt312tHqokdTLmKw86lP9H_cP0CqJ2rBQ</recordid><startdate>20240401</startdate><enddate>20240401</enddate><creator>Aloumko, Barnabas</creator><creator>Tchangnwa Nya, Fridolin</creator><creator>Souop Tala Foadin, Crevain</creator><creator>Bouba Ousmanou, Marius</creator><creator>Wilson Ejuh, Geh</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-8882-6987</orcidid></search><sort><creationdate>20240401</creationdate><title>Doping of some corannulenes of general formula C5n2H5n (n = 2,3,4) with boron–nitride (B–N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices</title><author>Aloumko, Barnabas ; Tchangnwa Nya, Fridolin ; Souop Tala Foadin, Crevain ; Bouba Ousmanou, Marius ; Wilson Ejuh, Geh</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c277t-57505af3ccb59c6438b420c5b92f6c975fed06ac88a37572c2a239b6b57e2eae3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Boron</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Complex Fluids and Microfluidics</topic><topic>Density functional theory</topic><topic>Efficiency</topic><topic>Energy</topic><topic>Energy gap</topic><topic>Geometry</topic><topic>Mathematical analysis</topic><topic>Molecular orbitals</topic><topic>Molecular structure</topic><topic>Nanomaterials</topic><topic>Nitrides</topic><topic>Nitrogen</topic><topic>Nonlinear optics</topic><topic>Optical materials</topic><topic>Optical properties</topic><topic>Optics</topic><topic>Optoelectronic devices</topic><topic>Organic Chemistry</topic><topic>Organic semiconductors</topic><topic>Original Paper</topic><topic>Photovoltaic cells</topic><topic>Physical Chemistry</topic><topic>Polymer Sciences</topic><topic>Soft and Granular Matter</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Aloumko, Barnabas</creatorcontrib><creatorcontrib>Tchangnwa Nya, Fridolin</creatorcontrib><creatorcontrib>Souop Tala Foadin, Crevain</creatorcontrib><creatorcontrib>Bouba Ousmanou, Marius</creatorcontrib><creatorcontrib>Wilson Ejuh, Geh</creatorcontrib><collection>CrossRef</collection><jtitle>Polymer bulletin (Berlin, Germany)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Aloumko, Barnabas</au><au>Tchangnwa Nya, Fridolin</au><au>Souop Tala Foadin, Crevain</au><au>Bouba Ousmanou, Marius</au><au>Wilson Ejuh, Geh</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Doping of some corannulenes of general formula C5n2H5n (n = 2,3,4) with boron–nitride (B–N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices</atitle><jtitle>Polymer bulletin (Berlin, Germany)</jtitle><stitle>Polym. Bull</stitle><date>2024-04-01</date><risdate>2024</risdate><volume>81</volume><issue>6</issue><spage>4911</spage><epage>4933</epage><pages>4911-4933</pages><issn>0170-0839</issn><eissn>1436-2449</eissn><abstract>The electronic, optoelectronic, linear and nonlinear optical (NLO) properties of some corannulenes of formula C
5n
2
H
5n
(with
n
= [2,4]), doped with boron–nitride units at the rim position, have been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. This work aims to substitute B–N units at the rim position in some corannulene structures in order to propose new materials for electronic, optoelectronic and nonlinear optical applications. According to the investigations carried out, the analysis of the cohesive energies of the studied corannulene derivatives indicates that they are energetically stable materials. Based on the |HOMO–LUMO| energy gap values, we find that corannulenes doped with B–N units at the rim position exhibit the same semiconducting nature as the parent structure from which they derive. Moreover, the value of first-order hyperpolarizability (
β
0
) of structures containing B–N isoelectronic units at the rim position in corannulenes is higher than that of the urea molecule considered as a reference molecule commonly used in nonlinear optics (NLO). We hope that the present work will also pave the way for the design of high-performance nonlinear optical materials based on boron–nitride-doped corannulene at the rim position. TD/B3LYP-D3/6–31 + G(d) calculations revealed that among the proposed derivatives, the compounds C
35
B
5
N
5
H
15
and C
70
B
5
N
5
H
20
exhibit high photo-current response in the visible range. This gives these new materials good performances for optoelectronic applications. Although all the studied properties of the doped structures with B–N units at the rim position are not better than those at the spoke position reported in the literature, these proposed systems have good capabilities to be used as suitable organic semiconductors in the photovoltaic field.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00289-023-04931-1</doi><tpages>23</tpages><orcidid>https://orcid.org/0000-0002-8882-6987</orcidid></addata></record> |
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| ispartof | Polymer bulletin (Berlin, Germany), 2024-04, Vol.81 (6), p.4911-4933 |
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| source | Springer Online Journals Complete |
| subjects | Boron Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Complex Fluids and Microfluidics Density functional theory Efficiency Energy Energy gap Geometry Mathematical analysis Molecular orbitals Molecular structure Nanomaterials Nitrides Nitrogen Nonlinear optics Optical materials Optical properties Optics Optoelectronic devices Organic Chemistry Organic semiconductors Original Paper Photovoltaic cells Physical Chemistry Polymer Sciences Soft and Granular Matter |
| title | Doping of some corannulenes of general formula C5n2H5n (n = 2,3,4) with boron–nitride (B–N) units at the rim position: applications in electronics, optoelectronics and nonlinear optics devices |
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