Dynamics simulation of a π-conjugated light-harvesting dendrimer II: phenylene-based dendrimer (phDG2)

Abstract

We investigate the light-harvesting property of a π-conjugated dendrimer, phenylene-based dendrimer (phDG2), by carrying out a semi-classical Ehrenfest dynamics simulation based on the time-dependent density functional theory. Similar to our previous study of star-shaped stilbenoid phthalocyanine (SSS1Pc), phDG2 shows electron and 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 planar structure than in those with steric hindrance because π-conjugation is well maintained in the planar structure. The present results explain recent experiments by Akai et al (2005 J. Lumin. 112 449).

TOMBO: All-electron mixed-basis approach to condensed matter physics

“…It also has been applied to first-principles MD simulations of foreign atom insertion into a fullerene [48] and a carbon nanotube [49]. The powerfulness of TOMBO is not only based on these features but also based on the fact that it enables us to perform the state-of-the-art calculations such as time-dependent DFT [50][51][52][53][54][55][56][57], GW approximation [58][59][60][61][62][63], GW+T-matrix method [64][65][66][67][68][69], Bether-Salpeter equation [70][71][72][73][74][75], and an estimation of on-site Coulomb energy for molecular Mott insulator [76]. Using these methods, we expect that TOMBO will solve the problems related to electron correlations, electronic structure around the band gap, excitation spectra, and so forth.…”