First-Principles Modeling of Optically Active Organic Molecules in Solar Cell Devices and Biological Environments
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The electronic structure of the wide band gap hole conductors CuI and CuSCN in contact with an org. dye (Ru(dcbpyH2)2(NCS)2, cis-bis(4,4'-dicarboxy-2,2'-bipyridine)bis(isothiocyanato)ruthenium(II))were studied by photoelectron spectroscopy. The expts. show ...
Over the past fifteen years dye-sensitised nanocrystalline solar cells have been the subject of intense research and development efforts. These systems provide a technically and economically credible alternative to classical p-n junction solar cells, reach ...
The nature of the bonding in ethylene and h2-P4 complexes, M(C2H4)2+ and M(h2-P4)2+, of group 11 metal cations (M = Cu, Ag, Au) has been explored by d. functional calcns. On the basis of the evaluation of symmetry orbitals, the contributions from the inter ...
We have applied D. Functional Theory (DFT) at the generalized gradient approxn. (GGA) level to investigate the C-S bond cleavage in hexathioether complexes of the form [M(9S3)2]n+ (with 9S3 = 1,4,7-trithiacyclononane and M = Re, Tc; n = 1, 2; as well as M ...
We present first-principles mol. dynamics studies of the reductive C-S bond cleavage reaction in hexathioether complexes of the form [Re(9S3)2]m+ (with 9S3 = 1,4,7 trithiacyclononane and m = 1,2). Our calcns. show that electron transfer and bond dissocn. t ...
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
Titanium oxide films were prepd. by reactive DC magnetron sputtering onto SnO2:F coated glass substrates. The O2/Ar gas flow ratio was kept at a const. value Γ during the deposition, and a series of films were deposited with 0.050
Transient and spectral photovoltage (PV) have been investigated for charge injection from a dye [Ru(dcbpyH2)2(NCS)2] into transparent hole (CuSCN, CuI, CuAlO2) and electron ( TiO2, SnO2:F) conductors. The PV signal rises to a max. within 10 ns to 10 μs, de ...
A comparison of the properties of the 2-thienyl-substituted carboxyphenyl {RuII(terpy)2} dyes with their non-substituted analogs has enabled us to gain insight into the electronic properties that are prerequisite for efficient electron injection into the T ...
The investigation of the use of cyanine dyes in thin-film heterojunction photovoltaic devices was reported. It was shown that a carbocyanine dye acts as donor in conjunction with buckminsterfullerene (C60). Cyanine acts as acceptor when copoly(dicyano-phen ...
