Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell

Yuanzuo Li; Tönu Pullerits; Meiyu Zhao; Mengtao Sun

doi:10.1021/jp2040696

Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell

Yuanzuo Li, Tönu Pullerits, Meiyu Zhao, Mengtao Sun

Research output: Contribution to journal › Article › peer-review

Abstract

We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize band gap, optical absorption properties, intramolecular and intern-wreaths charge transfer, exciton binding energy, charge transfer integral, and the rate of charge transfer and recombination in the PC60BM:PDDTT Model of an organic,solar cell. These theoretical methods and calculation techniques only promote deeper understanding of the connection between chemical structures and the optical and electronic properties Of the donor-acceptor system but also can be used to rational design novel donor-acceptor system.

Original language	English
Pages (from-to)	21865-21873
Journal	Journal of Physical Chemistry C
Volume	115
Issue number	44
DOIs	https://doi.org/10.1021/jp2040696
Publication status	Published - 2011

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Chemical Physics (S) (011001060)

Subject classification (UKÄ)

Atom and Molecular Physics and Optics

Access to Document

10.1021/jp2040696

Cite this

@article{f059c8d2c78848da806cd9cb44947e6a,

title = "Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell",

abstract = "We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize band gap, optical absorption properties, intramolecular and intern-wreaths charge transfer, exciton binding energy, charge transfer integral, and the rate of charge transfer and recombination in the PC60BM:PDDTT Model of an organic,solar cell. These theoretical methods and calculation techniques only promote deeper understanding of the connection between chemical structures and the optical and electronic properties Of the donor-acceptor system but also can be used to rational design novel donor-acceptor system.",

author = "Yuanzuo Li and T{\"o}nu Pullerits and Meiyu Zhao and Mengtao Sun",

note = "The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)",

year = "2011",

doi = "10.1021/jp2040696",

language = "English",

volume = "115",

pages = "21865--21873",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "The American Chemical Society (ACS)",

number = "44",

}

TY - JOUR

T1 - Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell

AU - Li, Yuanzuo

AU - Pullerits, Tönu

AU - Zhao, Meiyu

AU - Sun, Mengtao

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)

PY - 2011

Y1 - 2011

N2 - We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize band gap, optical absorption properties, intramolecular and intern-wreaths charge transfer, exciton binding energy, charge transfer integral, and the rate of charge transfer and recombination in the PC60BM:PDDTT Model of an organic,solar cell. These theoretical methods and calculation techniques only promote deeper understanding of the connection between chemical structures and the optical and electronic properties Of the donor-acceptor system but also can be used to rational design novel donor-acceptor system.

AB - We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize band gap, optical absorption properties, intramolecular and intern-wreaths charge transfer, exciton binding energy, charge transfer integral, and the rate of charge transfer and recombination in the PC60BM:PDDTT Model of an organic,solar cell. These theoretical methods and calculation techniques only promote deeper understanding of the connection between chemical structures and the optical and electronic properties Of the donor-acceptor system but also can be used to rational design novel donor-acceptor system.

U2 - 10.1021/jp2040696

DO - 10.1021/jp2040696

M3 - Article

SN - 1932-7447

VL - 115

SP - 21865

EP - 21873

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 44

ER -

Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell

Abstract

Bibliographical note

Subject classification (UKÄ)

Access to Document

Fingerprint

Cite this