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Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole- and Dithiophene-Based Donor Materials for Organic Solar Cells
Umeå universitet, Teknisk-naturvetenskapliga fakulteten, Kemiska institutionen.
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2018 (Engelska)Ingår i: ChemistrySelect, ISSN 2365-6549, Vol. 3, nr 5, s. 1593-1601Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Six Acceptor-Donor-Acceptor (A-D-A) types molecules with dimethyl dithieno[3, 2-b:2',3'-d]silole) -2,6-diyl (DTS) (M-1-M-3) and dimethyl cyclopenta [2, 1-b;3,4-b]-dithiophene (CPDT) (M-4-M-6) core flanged by different acceptor units through methylthiophene bridge are evaluated as donor materials for photovoltaic applications. The photovoltaic properties of M-1-M-3 and M-4-M-6 are compared with standard RaRc and R-b,R-d respectively. Geometry optimization was performed with CAM-B3LYP/6-31G (d) level of theory. TD-CAM-B3LYP has been employed for the estimation of excited state properties of the molecules. M-1, M-2, M-3 and M-4, M-5, M-6 symbolized suitable frontier molecular orbital's (FMO's) energy levels with broad absorption spectra. The electron withdrawing substituents impart red shift in absorption spectra along with good consistancy of designed donor molecules. Reorganization energies of donor molecules (M-1-M-6) showed ideal properties of charge mobility. M-1 and M-4 illustrated lowest le values as compared to lambda(h), thus dictated that designed donor molecules are of good choice for their electron donating ability. Furthermore, M-2 and M-6 demonstrated shortest Eg of 3.7 and 3.72 eV among HOMO and LUMO energy levels.

Ort, förlag, år, upplaga, sidor
Wiley - V C H Verlag GmbH , 2018. Vol. 3, nr 5, s. 1593-1601
Nyckelord [en]
Acceptor-donor-acceptor type molecules, Density functional theory, Dithiophene, Dithienosilole, ontier molecular orbital, Organic solar cell
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URN: urn:nbn:se:umu:diva-145141DOI: 10.1002/slct.201703086ISI: 000424334300037OAI: oai:DiVA.org:umu-145141DiVA, id: diva2:1187555
Tillgänglig från: 2018-03-05 Skapad: 2018-03-05 Senast uppdaterad: 2018-06-09Bibliografiskt granskad

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Eliasson, Bertil

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