Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells
The current study presents six D-π-A configured non-fullerene acceptor chromophores ( BTI1-BTI6 ) derived from benzotriindole compound end-capped with hexyldicyanovinyl groups, referred to as BTI (2 T-DCV-Hex) 3 , through structural tailoring of different terminal acceptors. Optoelectronic character...
Gespeichert in:
| Veröffentlicht in: | Optical and quantum electronics 2024-10, Vol.56 (11), Article 1800 |
|---|---|
| Hauptverfasser: | , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 11 |
| container_start_page | |
| container_title | Optical and quantum electronics |
| container_volume | 56 |
| creator | Shafiq, Iqra Ahmed, Rameez Irshad, Iram Haroon, Muhammad Alhokbany, Norah Munawar, Khurram Shahzad Asghar, Muhammad Adnan |
| description | The current study presents six D-π-A configured non-fullerene acceptor chromophores (
BTI1-BTI6
) derived from benzotriindole compound end-capped with hexyldicyanovinyl groups, referred to as
BTI (2 T-DCV-Hex)
3
, through structural tailoring of different terminal acceptors. Optoelectronic characteristics of newly designed chromophores were determined via DFT study at B3LYP/6-31G (d,p) functional. Various analyses such as frontier molecular orbitals, density of states (DOS), transition density matrix (TDM), binding energy (
E
b
), and open circuit voltage (
V
oc
) were conducted. All the derivatives exhibited a comparable band gap (2.45–2.70 eV) manifesting absorption bands in the UV-Visible spectrum (590–463 nm), in solvent as well as in gaseous phase. Interestingly, smaller
E
b
values of 0.170 and -0.099 eV were observed for
BTI5
and
BTI6
, respectively, suggesting a greater degree of charge transfer and improved exciton dissociation in these derivatives. These findings are further supported by TDM and DOS analyses, which confirm that all the studied compounds exhibit a higher charge transfer rate from highest occupied orbital to lowest unoccupied orbital (HOMO to LUMO). In conclusion, the good photovoltaic response observed for all the compounds suggests that these chromophores are reasonable candidates for development of efficient organic solar cells. |
| doi_str_mv | 10.1007/s11082-024-07678-9 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_3121049836</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>3121049836</sourcerecordid><originalsourceid>FETCH-LOGICAL-c1159-baa6a24497c5acc8a3b68706734a141042cfd39dc000a9c315de6da73df019533</originalsourceid><addsrcrecordid>eNp9kE9LxDAQxYMouK5-AU8Bz9WkaZvmKIv_YMHLCt7CNJ3sdqlJTVpl_fRGV9CTp3kM7_2GeYScc3bJGZNXkXNW5xnLi4zJStaZOiAzXso8q7l8Pvyjj8lJjFvGWFWUbEbeVxv0AcfOQE_jOLU76m0SEGjcwIAtbdB9-DF0nWt9j7SBmJZvEDpwI3XeZXbqewzokIIxOIw-RGp9oGhtZzpMLh_W4DpDo-8T12Dfx1NyZKGPePYz5-Tp9ma1uM-Wj3cPi-tlZjgvVdYAVJAXhZKmTPQaRFPVklVSFMALzorc2Fao1qSHQBnByxarFqRoLeOqFGJOLvbcIfjXCeOot34KLp3UgucJoGpRJVe-d5ngYwxo9RC6Fwg7zZn-KljvC9apYP1dsFYpJPahmMxujeEX_U_qEzt8gHI</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>3121049836</pqid></control><display><type>article</type><title>Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells</title><source>SpringerLink Journals</source><creator>Shafiq, Iqra ; Ahmed, Rameez ; Irshad, Iram ; Haroon, Muhammad ; Alhokbany, Norah ; Munawar, Khurram Shahzad ; Asghar, Muhammad Adnan</creator><creatorcontrib>Shafiq, Iqra ; Ahmed, Rameez ; Irshad, Iram ; Haroon, Muhammad ; Alhokbany, Norah ; Munawar, Khurram Shahzad ; Asghar, Muhammad Adnan</creatorcontrib><description>The current study presents six D-π-A configured non-fullerene acceptor chromophores (
BTI1-BTI6
) derived from benzotriindole compound end-capped with hexyldicyanovinyl groups, referred to as
BTI (2 T-DCV-Hex)
3
, through structural tailoring of different terminal acceptors. Optoelectronic characteristics of newly designed chromophores were determined via DFT study at B3LYP/6-31G (d,p) functional. Various analyses such as frontier molecular orbitals, density of states (DOS), transition density matrix (TDM), binding energy (
E
b
), and open circuit voltage (
V
oc
) were conducted. All the derivatives exhibited a comparable band gap (2.45–2.70 eV) manifesting absorption bands in the UV-Visible spectrum (590–463 nm), in solvent as well as in gaseous phase. Interestingly, smaller
E
b
values of 0.170 and -0.099 eV were observed for
BTI5
and
BTI6
, respectively, suggesting a greater degree of charge transfer and improved exciton dissociation in these derivatives. These findings are further supported by TDM and DOS analyses, which confirm that all the studied compounds exhibit a higher charge transfer rate from highest occupied orbital to lowest unoccupied orbital (HOMO to LUMO). In conclusion, the good photovoltaic response observed for all the compounds suggests that these chromophores are reasonable candidates for development of efficient organic solar cells.</description><identifier>ISSN: 1572-817X</identifier><identifier>ISSN: 0306-8919</identifier><identifier>EISSN: 1572-817X</identifier><identifier>DOI: 10.1007/s11082-024-07678-9</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Absorption spectra ; Characterization and Evaluation of Materials ; Charge transfer ; Chromophores ; Computer Communication Networks ; Density of states ; Electrical Engineering ; Excitons ; Fullerenes ; Lasers ; Molecular orbitals ; Open circuit voltage ; Optical Devices ; Optics ; Optoelectronics ; Photonics ; Photovoltaic cells ; Physics ; Physics and Astronomy ; Solar cells ; Visible spectrum</subject><ispartof>Optical and quantum electronics, 2024-10, Vol.56 (11), Article 1800</ispartof><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024. 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><cites>FETCH-LOGICAL-c1159-baa6a24497c5acc8a3b68706734a141042cfd39dc000a9c315de6da73df019533</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11082-024-07678-9$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11082-024-07678-9$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Shafiq, Iqra</creatorcontrib><creatorcontrib>Ahmed, Rameez</creatorcontrib><creatorcontrib>Irshad, Iram</creatorcontrib><creatorcontrib>Haroon, Muhammad</creatorcontrib><creatorcontrib>Alhokbany, Norah</creatorcontrib><creatorcontrib>Munawar, Khurram Shahzad</creatorcontrib><creatorcontrib>Asghar, Muhammad Adnan</creatorcontrib><title>Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells</title><title>Optical and quantum electronics</title><addtitle>Opt Quant Electron</addtitle><description>The current study presents six D-π-A configured non-fullerene acceptor chromophores (
BTI1-BTI6
) derived from benzotriindole compound end-capped with hexyldicyanovinyl groups, referred to as
BTI (2 T-DCV-Hex)
3
, through structural tailoring of different terminal acceptors. Optoelectronic characteristics of newly designed chromophores were determined via DFT study at B3LYP/6-31G (d,p) functional. Various analyses such as frontier molecular orbitals, density of states (DOS), transition density matrix (TDM), binding energy (
E
b
), and open circuit voltage (
V
oc
) were conducted. All the derivatives exhibited a comparable band gap (2.45–2.70 eV) manifesting absorption bands in the UV-Visible spectrum (590–463 nm), in solvent as well as in gaseous phase. Interestingly, smaller
E
b
values of 0.170 and -0.099 eV were observed for
BTI5
and
BTI6
, respectively, suggesting a greater degree of charge transfer and improved exciton dissociation in these derivatives. These findings are further supported by TDM and DOS analyses, which confirm that all the studied compounds exhibit a higher charge transfer rate from highest occupied orbital to lowest unoccupied orbital (HOMO to LUMO). In conclusion, the good photovoltaic response observed for all the compounds suggests that these chromophores are reasonable candidates for development of efficient organic solar cells.</description><subject>Absorption spectra</subject><subject>Characterization and Evaluation of Materials</subject><subject>Charge transfer</subject><subject>Chromophores</subject><subject>Computer Communication Networks</subject><subject>Density of states</subject><subject>Electrical Engineering</subject><subject>Excitons</subject><subject>Fullerenes</subject><subject>Lasers</subject><subject>Molecular orbitals</subject><subject>Open circuit voltage</subject><subject>Optical Devices</subject><subject>Optics</subject><subject>Optoelectronics</subject><subject>Photonics</subject><subject>Photovoltaic cells</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Solar cells</subject><subject>Visible spectrum</subject><issn>1572-817X</issn><issn>0306-8919</issn><issn>1572-817X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp9kE9LxDAQxYMouK5-AU8Bz9WkaZvmKIv_YMHLCt7CNJ3sdqlJTVpl_fRGV9CTp3kM7_2GeYScc3bJGZNXkXNW5xnLi4zJStaZOiAzXso8q7l8Pvyjj8lJjFvGWFWUbEbeVxv0AcfOQE_jOLU76m0SEGjcwIAtbdB9-DF0nWt9j7SBmJZvEDpwI3XeZXbqewzokIIxOIw-RGp9oGhtZzpMLh_W4DpDo-8T12Dfx1NyZKGPePYz5-Tp9ma1uM-Wj3cPi-tlZjgvVdYAVJAXhZKmTPQaRFPVklVSFMALzorc2Fao1qSHQBnByxarFqRoLeOqFGJOLvbcIfjXCeOot34KLp3UgucJoGpRJVe-d5ngYwxo9RC6Fwg7zZn-KljvC9apYP1dsFYpJPahmMxujeEX_U_qEzt8gHI</recordid><startdate>20241026</startdate><enddate>20241026</enddate><creator>Shafiq, Iqra</creator><creator>Ahmed, Rameez</creator><creator>Irshad, Iram</creator><creator>Haroon, Muhammad</creator><creator>Alhokbany, Norah</creator><creator>Munawar, Khurram Shahzad</creator><creator>Asghar, Muhammad Adnan</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20241026</creationdate><title>Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells</title><author>Shafiq, Iqra ; Ahmed, Rameez ; Irshad, Iram ; Haroon, Muhammad ; Alhokbany, Norah ; Munawar, Khurram Shahzad ; Asghar, Muhammad Adnan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1159-baa6a24497c5acc8a3b68706734a141042cfd39dc000a9c315de6da73df019533</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Absorption spectra</topic><topic>Characterization and Evaluation of Materials</topic><topic>Charge transfer</topic><topic>Chromophores</topic><topic>Computer Communication Networks</topic><topic>Density of states</topic><topic>Electrical Engineering</topic><topic>Excitons</topic><topic>Fullerenes</topic><topic>Lasers</topic><topic>Molecular orbitals</topic><topic>Open circuit voltage</topic><topic>Optical Devices</topic><topic>Optics</topic><topic>Optoelectronics</topic><topic>Photonics</topic><topic>Photovoltaic cells</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Solar cells</topic><topic>Visible spectrum</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shafiq, Iqra</creatorcontrib><creatorcontrib>Ahmed, Rameez</creatorcontrib><creatorcontrib>Irshad, Iram</creatorcontrib><creatorcontrib>Haroon, Muhammad</creatorcontrib><creatorcontrib>Alhokbany, Norah</creatorcontrib><creatorcontrib>Munawar, Khurram Shahzad</creatorcontrib><creatorcontrib>Asghar, Muhammad Adnan</creatorcontrib><collection>CrossRef</collection><jtitle>Optical and quantum electronics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shafiq, Iqra</au><au>Ahmed, Rameez</au><au>Irshad, Iram</au><au>Haroon, Muhammad</au><au>Alhokbany, Norah</au><au>Munawar, Khurram Shahzad</au><au>Asghar, Muhammad Adnan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells</atitle><jtitle>Optical and quantum electronics</jtitle><stitle>Opt Quant Electron</stitle><date>2024-10-26</date><risdate>2024</risdate><volume>56</volume><issue>11</issue><artnum>1800</artnum><issn>1572-817X</issn><issn>0306-8919</issn><eissn>1572-817X</eissn><abstract>The current study presents six D-π-A configured non-fullerene acceptor chromophores (
BTI1-BTI6
) derived from benzotriindole compound end-capped with hexyldicyanovinyl groups, referred to as
BTI (2 T-DCV-Hex)
3
, through structural tailoring of different terminal acceptors. Optoelectronic characteristics of newly designed chromophores were determined via DFT study at B3LYP/6-31G (d,p) functional. Various analyses such as frontier molecular orbitals, density of states (DOS), transition density matrix (TDM), binding energy (
E
b
), and open circuit voltage (
V
oc
) were conducted. All the derivatives exhibited a comparable band gap (2.45–2.70 eV) manifesting absorption bands in the UV-Visible spectrum (590–463 nm), in solvent as well as in gaseous phase. Interestingly, smaller
E
b
values of 0.170 and -0.099 eV were observed for
BTI5
and
BTI6
, respectively, suggesting a greater degree of charge transfer and improved exciton dissociation in these derivatives. These findings are further supported by TDM and DOS analyses, which confirm that all the studied compounds exhibit a higher charge transfer rate from highest occupied orbital to lowest unoccupied orbital (HOMO to LUMO). In conclusion, the good photovoltaic response observed for all the compounds suggests that these chromophores are reasonable candidates for development of efficient organic solar cells.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11082-024-07678-9</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1572-817X |
| ispartof | Optical and quantum electronics, 2024-10, Vol.56 (11), Article 1800 |
| issn | 1572-817X 0306-8919 1572-817X |
| language | eng |
| recordid | cdi_proquest_journals_3121049836 |
| source | SpringerLink Journals |
| subjects | Absorption spectra Characterization and Evaluation of Materials Charge transfer Chromophores Computer Communication Networks Density of states Electrical Engineering Excitons Fullerenes Lasers Molecular orbitals Open circuit voltage Optical Devices Optics Optoelectronics Photonics Photovoltaic cells Physics Physics and Astronomy Solar cells Visible spectrum |
| title | Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-07T22%3A00%3A58IST&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=Theoretical%20study%20of%20star%20shaped%20benzotriindole%20based%20variant%20non-fullerene%20acceptors%20for%20efficient%20organic%20solar%20cells&rft.jtitle=Optical%20and%20quantum%20electronics&rft.au=Shafiq,%20Iqra&rft.date=2024-10-26&rft.volume=56&rft.issue=11&rft.artnum=1800&rft.issn=1572-817X&rft.eissn=1572-817X&rft_id=info:doi/10.1007/s11082-024-07678-9&rft_dat=%3Cproquest_cross%3E3121049836%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=3121049836&rft_id=info:pmid/&rfr_iscdi=true |