Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells
Eight new π-bridges for a promising indolo[3,2,1-jk] carbazole based dye IC-2 were rationally designed. In the first set of derivatives, π-bridges consisting of thiophene, furan and pyrrole ring were constructed. The bridges were then extended with additional heterocyclic ring linked together with e...
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Elsevier B.V.
2022
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| オンライン･アクセス: | https://eprints.ums.edu.my/id/eprint/33305/1/Rational%20design%20of%20different%20.pdf https://eprints.ums.edu.my/id/eprint/33305/2/Rational%20design%20of%20different%201.pdf https://eprints.ums.edu.my/id/eprint/33305/ https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001384?via%3Dihub https://doi.org/10.1016/j.comptc.2022.113725 |
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my.ums.eprints.333052022-07-17T01:58:35Z https://eprints.ums.edu.my/id/eprint/33305/ Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells Khalida Abaid Samawi Ekhlas Abd Alkuder Salman Belal Abd Alsatar Alshekhly Maadh Fawzi Nassar Mostafa Yousefzadeh Borzehandani Abdulkareem Ghassan Abdulkareem Alsultan Muhammad Alif Mohammad Latif Emilia Abdulmalek TK2896-2985 Production of electricity by direct energy conversion Eight new π-bridges for a promising indolo[3,2,1-jk] carbazole based dye IC-2 were rationally designed. In the first set of derivatives, π-bridges consisting of thiophene, furan and pyrrole ring were constructed. The bridges were then extended with additional heterocyclic ring linked together with either ethylene or azo moiety. Their structural, electronic, optical and photovoltaic properties were evaluated based on density functional theory calculation. π-Bridges containing furan ring and azo moiety were the most planar and demonstrated smaller HOMO and LUMO gap. Extended furan π-bridge with azo group exhibited the lowest excitation energy and broadest UV-Vis absorption peaks. Large values of the light harvesting ability were observed for all extended π-bridges while pyrrole π-bridges resulted in the highest value of open circuit voltage. Based on these properties, the extended compounds would be good candidates for DSSC and further investigation on dye@TiO2 complex systems is warranted. Elsevier B.V. 2022 Article PeerReviewed text en https://eprints.ums.edu.my/id/eprint/33305/1/Rational%20design%20of%20different%20.pdf text en https://eprints.ums.edu.my/id/eprint/33305/2/Rational%20design%20of%20different%201.pdf Khalida Abaid Samawi and Ekhlas Abd Alkuder Salman and Belal Abd Alsatar Alshekhly and Maadh Fawzi Nassar and Mostafa Yousefzadeh Borzehandani and Abdulkareem Ghassan Abdulkareem Alsultan and Muhammad Alif Mohammad Latif and Emilia Abdulmalek (2022) Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells. Computational and Theoretical Chemistry, 1212 (113725). pp. 1-22. ISSN 2210-271X https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001384?via%3Dihub https://doi.org/10.1016/j.comptc.2022.113725 |
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| language |
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| topic |
TK2896-2985 Production of electricity by direct energy conversion |
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TK2896-2985 Production of electricity by direct energy conversion Khalida Abaid Samawi Ekhlas Abd Alkuder Salman Belal Abd Alsatar Alshekhly Maadh Fawzi Nassar Mostafa Yousefzadeh Borzehandani Abdulkareem Ghassan Abdulkareem Alsultan Muhammad Alif Mohammad Latif Emilia Abdulmalek Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells |
| description |
Eight new π-bridges for a promising indolo[3,2,1-jk] carbazole based dye IC-2 were rationally designed. In the first set of derivatives, π-bridges consisting of thiophene, furan and pyrrole ring were constructed. The bridges were then extended with additional heterocyclic ring linked together with either ethylene or azo moiety. Their structural, electronic, optical and photovoltaic properties were evaluated based on density functional theory calculation. π-Bridges containing furan ring and azo moiety were the most planar and demonstrated smaller HOMO and LUMO gap. Extended furan π-bridge with azo group exhibited the lowest excitation energy and broadest UV-Vis absorption peaks. Large values of the light harvesting ability were observed for all extended π-bridges while pyrrole π-bridges resulted in the highest value of open circuit voltage. Based on these properties, the extended compounds would be good candidates for DSSC and further investigation on dye@TiO2 complex systems is warranted. |
| format |
Article |
| author |
Khalida Abaid Samawi Ekhlas Abd Alkuder Salman Belal Abd Alsatar Alshekhly Maadh Fawzi Nassar Mostafa Yousefzadeh Borzehandani Abdulkareem Ghassan Abdulkareem Alsultan Muhammad Alif Mohammad Latif Emilia Abdulmalek |
| author_facet |
Khalida Abaid Samawi Ekhlas Abd Alkuder Salman Belal Abd Alsatar Alshekhly Maadh Fawzi Nassar Mostafa Yousefzadeh Borzehandani Abdulkareem Ghassan Abdulkareem Alsultan Muhammad Alif Mohammad Latif Emilia Abdulmalek |
| author_sort |
Khalida Abaid Samawi |
| title |
Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells |
| title_short |
Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells |
| title_full |
Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells |
| title_fullStr |
Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells |
| title_full_unstemmed |
Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells |
| title_sort |
rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk] carbazole based dye-sensitized solar cells |
| publisher |
Elsevier B.V. |
| publishDate |
2022 |
| url |
https://eprints.ums.edu.my/id/eprint/33305/1/Rational%20design%20of%20different%20.pdf https://eprints.ums.edu.my/id/eprint/33305/2/Rational%20design%20of%20different%201.pdf https://eprints.ums.edu.my/id/eprint/33305/ https://www.sciencedirect.com/science/article/abs/pii/S2210271X22001384?via%3Dihub https://doi.org/10.1016/j.comptc.2022.113725 |
| _version_ |
1760231146077028352 |
| score |
13.251813 |