Browsing by Author "Mannix P., Balanay"

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    Molecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cells
    (Computational and Theoretical Chemistry, 2015-03-01) Balanay, Mannix P.; Kim, Dong Hee; Mannix P., Balanay
    Abstract We report a computational modeling, based on DFT and TD-DFT methodologies, on the structural, electronic, and optical properties of different donor–acceptor co-polymer system in bulk heterojunction solar cells. The donor moieties that were considered were the derivatives of thienocyclopentathiophene, fluorene, and thienobenzothiophene. We utilized for the acceptor groups the moieties of thieno[3,4-b]pyrrole-4,6-dione; thieno[3,4-b] thiophene-4,6-dione; tetrafluoro-1,3-dihydrothieno[3,4-c]thiophene and its non-fluorinated counterpart; various electron-donating substituents within the fused π-conjugated polymer system; and 3-fluoroselenophenothiophene. Among the donor–acceptor combination, the best in terms of molecular energy levels, energetic driving force, maximum absorption, calculated open-circuit voltage, reorganization energies, ionization potential, and electron affinity are poly[(bisthieno(bisthieno[3,2-b:2′,3′-d]thiophene)- alt-(5-alkyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione)] and poly[(4,8-dimethyl[1,3] oxazolo[5,4-f][1,3]benzoxazole)- alt-(thieno[3,4-d]pyrimidine)].
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    Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells
    (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015-04-05) Balanay, Mannix P.; Enopia, Camille Marie G.; Lee, Sang Hee; Kim, Dong Hee; Mannix P., Balanay
    Abstract The use of theoretical techniques in the structural development of dye-sensitized solar cells helps in the efficient screening of the dyes. To properly rationalize the dye’s design process, benchmark calculations were conducted using long-range corrected exchange–correlation (xc) functionals with varying separation parameters to be able to predict the excited-state energies of triphenylamine-based dyes, namely: PPS, PSP, and PSS, wherein they differ at the π-conjugated bridge using thiophene and/or phenyl moieties. The results show that LC-ωPBE xc functional with an optimized parameter provided better correlation with the experimental results compared to the other functionals. The relative shifts of the absorption spectra, light harvesting efficiency, normal dipole moments, as well as the ionization potentials and electron affinities of the dyes were well-correlated with the experimental data. A new set of dyes was designed in an effort to increase its solar cell efficiency that was patterned after PSS with an additional donor moiety such as fluorene, cyclopentaindole, and pyrene attached asymmetrically at the triphenylamine ring. Among the newly designed dyes, analogs that contain 4-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole (I) and pyrido[2,3,4-5-imn]phenanthridine-5,10(4H,9H)-dione (P2) as the additional donor moiety produced the best photophysical properties and charge-transfer characteristics for a promising dye for solar cell applications.