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Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study

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Al-Azhar University – Gaza
Malashi N.M.; Chande Jande Y.A.; Wazzan N.; Safi Z.; Al-Qurashi O.S.; Costa R.
Malashi, Nyanda Madili (58783914000); Chande Jande, Yusufu Abeid (55882184800); Wazzan, Nuha (36155094500); Safi, Zaki (16199979600); Al-Qurashi, Ohoud S. (57190607165); Costa, Rene (56710902800)
58783914000; 55882184800; 36155094500; 16199979600; 57190607165; 56710902800
2024
Journal of Molecular Graphics and Modelling
Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study
127
Elsevier Inc.
108691
School of Materials, Energy, Water, and Environmental Sciences, The Nelson Mandela African Institution of Science and Technology (NM-AIST), P. O. Box 447, Arusha, Tanzania; Department of Mechanical and Industrial Engineering, Mbeya University of Science and Technology (MUST), P.O. Box 131, Mbeya, Tanzania; Water Infrastructure and Sustainable Energy Futures Centre, Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania; Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia; Chemistry Department, Faculty of Science, Al Azhar University - Gaza, P.O Box 1277, Gaza, Palestine; Chemistry Department, Faculty of Science, University of Jeddah, Saudi Arabia; Department of Physical and Environmental Sciences, Faculty of Science, Technology and Environmental Studies, The Open University of Tanzania (OUT), P. O Box 23409, Dar es Salaam, Tanzania
Malashi N.M., School of Materials, Energy, Water, and Environmental Sciences, The Nelson Mandela African Institution of Science and Technology (NM-AIST), P. O. Box 447, Arusha, Tanzania, Department of Mechanical and Industrial Engineering, Mbeya University of Science and Technology (MUST), P.O. Box 131, Mbeya, Tanzania; Chande Jande Y.A., School of Materials, Energy, Water, and Environmental Sciences, The Nelson Mandela African Institution of Science and Technology (NM-AIST), P. O. Box 447, Arusha, Tanzania, Water Infrastructure and Sustainable Energy Futures Centre, Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania; Wazzan N., Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia; Safi Z., Chemistry Department, Faculty of Science, Al Azhar University - Gaza, P.O Box 1277, Gaza, Palestine; Al-Qurashi O.S., Chemistry Department, Faculty of Science, University of Jeddah, Saudi Arabia; Costa R., Department of Physical and Environmental Sciences, Faculty of Science, Technology and Environmental Studies, The Open University of Tanzania (OUT), P. O Box 23409, Dar es Salaam, Tanzania
Y.A. Chande Jande; School of Materials, Energy, Water, and Environmental Sciences, The Nelson Mandela African Institution of Science and Technology (NM-AIST), Arusha, P. O. Box 447, Tanzania; email: yusufu.jande@nm-aist.ac.tz
4
10.1016/j.jmgm.2023.108691
Betanidin; Brazilein; Brazilin; Designed complexes TD-DFT; DFT; DSSCs
Benzopyrans; Betacyanins; Coloring Agents; Density Functional Theory; Ethers; Indenes; Models, Molecular; Solar Energy; Charge transfer; Doppler effect; Dye-sensitized solar cells; Electronic properties; Ethers; Molecular orbitals; Molecules; Photosensitizers; Red Shift; Solar power generation; Titanium dioxide; brazilein betanidin ether; brazilin betanidin ether; brazilin betanidin oxane; pigment; unclassified drug; benzopyran derivative; betacyanin; brazilein; brazilin; coloring agent; ether derivative; indene derivative; Betanidin; Brazilein; Brazilin; Density-functional-theory; Designed complex TD-density functional theory; Dye- sensitized solar cells; Natural pigment; Photovoltaic property; Red-shifted; absorption; absorption spectroscopy; Article; controlled study; density functional theory; electric potential; etherification; sensitization; chemistry; density functional theory; molecular model; solar energy; Density functional theory