Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory.
The synthesis and characterisation of mononuclear Fe complexes were carried out by using bipyridine (Compound 1) at ambient conditions. Additionally, three more derivatives were designed by substituting the central Fe metal with Zn, Cr, and Ru (Compound 2, Compound 3, and Compound 4), respectively....
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 73; no. 4; pp. 337 - 345 |
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| Autores principales: | , |
| Formato: | Artículo |
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De Gruyter
Apr2018
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=128704391&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 128704391 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Apr2018 vid: 73 iid: 4 pid: 1734 pub: De Gruyter artinfo: ui: 128704391 10.1515/zna-2017-0406 ppf: 337 ppct: 8 formats: tig: atl: Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory. aug: au: Irfan, Ahmad Abbas, Ghulam affil: Research Center for Advanced Materials Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia Institut für Anorganische Chemie, Karlsruhe Institute of Technology, Engesserstrasse 15, D-76131 Karlsruhe, Germany su: Bipyridine Metal complexes Density functional theory Photovoltaic power generation Fluorescence sug: subj: Bipyridine Metal complexes Density functional theory Photovoltaic power generation Fluorescence keyword: Density Functional Theory Metal Bipyridine Complexes Photovoltaics Structure-Property Relationship Synthesis ab: The synthesis and characterisation of mononuclear Fe complexes were carried out by using bipyridine (Compound 1) at ambient conditions. Additionally, three more derivatives were designed by substituting the central Fe metal with Zn, Cr, and Ru (Compound 2, Compound 3, and Compound 4), respectively. The ground state geometry calculations were carried out by using density functional theory (DFT) at B3LYP/6-31G** (LANL2DZ) level of theory. We shed light on the frontier molecular orbitals, electronic properties, photovoltaic parameters, and structure-property relationship. The open-circuit voltage is a promising parameter that considerably affects the photovoltaic performance; thus, we have estimated its value by considering the complexes as donors whereas TiO2 and/or Si were used as acceptors. The solar cell performance behaviour was also studied by shedding light on the band alignment and energy level offset. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2018 holdings: @attributes: islocal: N |
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