Carrying out a semi-classical Ehrenfest dynamics simulation based on the time-dependent density functional theory, we investigate the light-harvesting property of a π-conjugated dendrimer, star-shaped stilbenoid phthalocyanine (SSS1Pc) with oligo (p-phenylenevinylene) peripheries and show that an electron and a hole transfer from the periphery to the core through a π-conjugated network when an electron is selectively excited in the periphery. The one-way electron and hole transfer occurs more easily in dendrimers with a planar structure than in those with steric hindrance because π-conjugation is well maintained in the planar structure. The present results explain recent experiments.
Carrying out a semiclassical molecular dynamics simulation of a CH4-Li2 system by using the time-dependent local density approximation of the time-dependent density functional theory, we find that one-by-one electron and hole transfer takes place from CH4 to Li2 when an electron is excited in CH4. Probability of the transfer is low when the molecules are fixed, but it increases when the molecules are freely relaxed or Li2 has 1 eV of initial velocity.
A molecular heterojunction of C60 and zinc phthalocyanine (ZnPc) is one of the prospective candidates for creating organic thin film solar cells. Carrying out Ehrenfest dynamics simulations on the basis of the time-dependent density functional theory, we investigate how the charge separation proceeds between C60 and ZnPc at different intermolecular distances when C60 is put on top of ZnPc. We find that the charge separation becomes most efficient around d=3.0 Å. In addition, if oligo (p-phenylenevynilene) periphery is attached to the ZnPc core, the concurrence of the light-harvesting property of this nearly planer π conjugated complex makes the photoabsorption range wider.
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