Theoretical study of electronic properties of organic photovoltaic materials

Abstract

It has been proved that fullerene derivatives, in which an oligophenylenevinylene (OPV) group is attached to C(60), present an interesting photophysical phenomenon and can be incorporated into photovoltaic cells. In these systems, the OPV acts as electron donor upon excitation, and then fullerene absorbs photoexcited electrons. These new organic semiconductor materials offer the prospect of lower manufacturing costs and they present several advantages: easy fabrication, large area, flexible and light weight devices when compared with inorganic counter parts. In the present theoretical study, oligomeric chains of p-phenylenevinylene (n-PPV, n = 3-8 units) and C(60)-OPV hybrids have been studied by density functional theory (DFT). Electronic properties such as electronic absorption and emission spectra were calculated in order to determinate how the increment of spectroscopic units affects their electronic behavior. These properties were carried out with time dependent-density functional theory (TD-DFT) and ZINDO semiempirical method. The theoretical calculations of the structural properties of n-PPV and fullerene-OPV hybrids were obtained using PBE1PBE/6-31G and ONIOM two-layered version, respectively. All calculations were done with Gaussian 03W program package.

Ordered nanoparticle arrays interconnected by molecular linkers: electronic and optoelectronic properties

“…80 The photoconductance of oligo(phenylene vinylene) (OPV) [ Fig. 82 The arrow in Fig. 81 A pronounced photoconductance arises upon resonant excitation of the OPV molecules.…”

“…For a photon energy of B3.4 eV, the absorbance reaches a maximum due to a resonant excitation of an electron in the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). 82 The arrow in Fig. 8(b) indicates the photon energy E photon,OPV used for the experiments shown in Fig.…”

A rational design strategy for donors in organic solar cells: the conjugated planar molecules possessing anisotropic multibranches and intramolecular charge transfer

“…[20][21][22][23][24][25] The PBE1PBE 26,27 (also called PBE0) has been recognized to provide reliable predictions and interpretations of the molecular geometries, electronic properties, and optical properties of organic compounds bearing sulfur atoms. [28][29][30][31][32][33] To check the consistency of our calculation, preliminary density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were performed on BDT and the results were compared with available experimental data. Besides PBE0, the results of B3LYP [34][35][36] and B3P86 37 have also been compared with PBE0.…”

Nanoparticle Arrays

“…The molecules are transparent for photon energies E photon below 3 eV. For a photon energy of $3.4 eV, the absorbance reaches a maximum due to a resonant excitation of an electron in the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) [87]. The arrow in Fig.…”