A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM

Niko Van den Brande; Gregory Van Lier; Fabiana Da Pieve; Guy Van Assche; Bruno Van Mele; Frank De Proft; Paul Geerlings

doi:10.1039/c4ra12053a

A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM

Niko Van den Brande, Gregory Van Lier, Fabiana Da Pieve, Guy Van Assche, Bruno Van Mele, Frank De Proft, Paul Geerlings

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

18 Citations (Scopus)

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Abstract

The interface between donor and acceptor material in organic photovoltaics is of major importance for the functioning of such devices. In this work, the singlet excitation schemes of six polymers used in organic photovoltaics (P3HT, MDMO-PPV, PCDTBT, PCPDTBT, APFO3 and TBDTTPD) at the interface with a PCBM acceptor were studied using TDDFT in combination with the range-separated CAM-B3LYP exchange–correlation functional. By comparing with the excitations in the pure polymer and analyzing the excitation intensities and a measure for orbital overlap, it was possible to identify excitations as either excitation of the polymer or as a charge transfer between donor and acceptor. By combining orbital overlaps between the molecular orbitals involved in charge transfer and the intensity of the polymer excitation a broad correlation was seen with the record efficiencies found in the literature.

Original language	English
Pages (from-to)	52658-52667
Number of pages <span style="color:red"p> <font size="1.5"> ✽ </span> </font>	10
Journal	RSC Advances
Volume	4
Issue number	95
DOIs	https://doi.org/10.1039/c4ra12053a
Publication status	Published - 15 Oct 2014

Keywords

DFT Study, photovoltaics
TDDFT
Organic photovoltaics

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10.1039/c4ra12053a

A TD-DFT study of polymers for organic photovoltaics at the interface with PCBM_accepted manuscriptAccepted author manuscript, 668 KBLicence: CC BY

FWOAL703: RADESOL - RAtional DEsign of blends for bulk heterojunction SOLar cells
Van den Brande, N., Van Mele, B., Van Mele, B., Van Assche, G. & Vanderzande, D.
1/01/14 → 31/12/16
Project: Fundamental
FWOAL731: Molecular mixing in bulk heterojunction organic solar cells - nanomorphology vs performance
Van den Brande, N., Van Assche, G., Van Mele, B., Adriaensens, P., Vanderzande, D. & Manca, J.
1/01/14 → 31/12/17
Project: Fundamental
FWOTM520: Nanostructuring, morphological stability, and mechanism of charge transfer in conjugated polymer/fullerene blends for organic photovoltaic cells. An experimental and theoretical study
Van Mele, B., Geerlings, P., Van Lier, G., Van Assche, G. & Van den Brande, N.
1/10/09 → 30/09/13
Project: Fundamental

Cite this

@article{0898eb4638644b76b8ec92e8ddbced05,

title = "A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM",

abstract = "The interface between donor and acceptor material in organic photovoltaics is of major importance for the functioning of such devices. In this work, the singlet excitation schemes of six polymers used in organic photovoltaics (P3HT, MDMO-PPV, PCDTBT, PCPDTBT, APFO3 and TBDTTPD) at the interface with a PCBM acceptor were studied using TDDFT in combination with the range-separated CAM-B3LYP exchange–correlation functional. By comparing with the excitations in the pure polymer and analyzing the excitation intensities and a measure for orbital overlap, it was possible to identify excitations as either excitation of the polymer or as a charge transfer between donor and acceptor. By combining orbital overlaps between the molecular orbitals involved in charge transfer and the intensity of the polymer excitation a broad correlation was seen with the record efficiencies found in the literature.",

keywords = "DFT Study, photovoltaics, TDDFT, Organic photovoltaics",

author = "{Van den Brande}, Niko and {Van Lier}, Gregory and {Da Pieve}, Fabiana and {Van Assche}, Guy and {Van Mele}, Bruno and {De Proft}, Frank and Paul Geerlings",

year = "2014",

month = oct,

day = "15",

doi = "10.1039/c4ra12053a",

language = "English",

volume = "4",

pages = "52658--52667",

journal = "RSC Advances",

issn = "2046-2069",

publisher = "Royal Society of Chemistry",

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A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM. / Van den Brande, Niko; Van Lier, Gregory; Da Pieve, Fabiana; Van Assche, Guy ; Van Mele, Bruno ; De Proft, Frank ; Geerlings, Paul.

In: RSC Advances, Vol. 4, No. 95, 15.10.2014, p. 52658-52667.

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

TY - JOUR

T1 - A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM

AU - Van den Brande, Niko

AU - Van Lier, Gregory

AU - Da Pieve, Fabiana

AU - Van Assche, Guy

AU - Van Mele, Bruno

AU - De Proft, Frank

AU - Geerlings, Paul

PY - 2014/10/15

Y1 - 2014/10/15

N2 - The interface between donor and acceptor material in organic photovoltaics is of major importance for the functioning of such devices. In this work, the singlet excitation schemes of six polymers used in organic photovoltaics (P3HT, MDMO-PPV, PCDTBT, PCPDTBT, APFO3 and TBDTTPD) at the interface with a PCBM acceptor were studied using TDDFT in combination with the range-separated CAM-B3LYP exchange–correlation functional. By comparing with the excitations in the pure polymer and analyzing the excitation intensities and a measure for orbital overlap, it was possible to identify excitations as either excitation of the polymer or as a charge transfer between donor and acceptor. By combining orbital overlaps between the molecular orbitals involved in charge transfer and the intensity of the polymer excitation a broad correlation was seen with the record efficiencies found in the literature.

AB - The interface between donor and acceptor material in organic photovoltaics is of major importance for the functioning of such devices. In this work, the singlet excitation schemes of six polymers used in organic photovoltaics (P3HT, MDMO-PPV, PCDTBT, PCPDTBT, APFO3 and TBDTTPD) at the interface with a PCBM acceptor were studied using TDDFT in combination with the range-separated CAM-B3LYP exchange–correlation functional. By comparing with the excitations in the pure polymer and analyzing the excitation intensities and a measure for orbital overlap, it was possible to identify excitations as either excitation of the polymer or as a charge transfer between donor and acceptor. By combining orbital overlaps between the molecular orbitals involved in charge transfer and the intensity of the polymer excitation a broad correlation was seen with the record efficiencies found in the literature.

KW - DFT Study, photovoltaics

KW - TDDFT

KW - Organic photovoltaics

U2 - 10.1039/c4ra12053a

DO - 10.1039/c4ra12053a

M3 - Article

VL - 4

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EP - 52667

JO - RSC Advances

JF - RSC Advances

SN - 2046-2069

IS - 95

ER -

A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM

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Projects

FWOAL703: RADESOL - RAtional DEsign of blends for bulk heterojunction SOLar cells

FWOAL731: Molecular mixing in bulk heterojunction organic solar cells - nanomorphology vs performance

FWOTM520: Nanostructuring, morphological stability, and mechanism of charge transfer in conjugated polymer/fullerene blends for organic photovoltaic cells. An experimental and theoretical study

Cite this