Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations

Joydeep Munshi; Umar Farooq Ghumman; Akshay Iyer; Rabindra Dulal; Wei Chen; Te Yu Chien; Ganesh Balasubramanian

doi:10.1016/j.commatsci.2018.08.036

Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations

Joydeep Munshi, Umar Farooq Ghumman, Akshay Iyer, Rabindra Dulal, Wei Chen, Te Yu Chien, Ganesh Balasubramanian^*

^*Corresponding author for this work

Mechanical Engineering

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

23 Scopus citations

Abstract

Organic solar cells (OSC) based on semiconducting polymers and electron-acceptor fullerene materials have shown tremendous promise in the past decade as an inexpensive and environment friendly renewable energy source. Morphology of the bulkheterojuction (BHJ) photoactive layer significantly affects the power conversion efficiency (PCE) of OSC devices. Mixtures of poly-(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) have been a popular choice of organic materials due to their inexpensive synthesis and high thermal and mechanical stability. Composition and thermal processing significantly influence the miscibility of the donor-acceptor phases and the optimum device efficiency. We employ coarse-grained molecular dynamics simulations (CGMD) to investigate the miscibility of P3HT in PCBM with the Flory-Huggins interaction parameter, which suggests that exciton diffusion and transport are benefitted from an increase in both the PCBM mass loading and the P3HT chain length. Our predictions reveal that thermal annealing phase separates the polymers into an ordered phase that is beneficial for charge transport. Increased P3HT chain length and an equi-weight mixture composition optimizes the miscibility and polymer domain sizes, suggesting processing conditions that can enhance power conversion.

Original language	English (US)
Pages (from-to)	112-115
Number of pages	4
Journal	Computational Materials Science
Volume	155
DOIs	https://doi.org/10.1016/j.commatsci.2018.08.036
State	Published - Dec 1 2018

Funding

This material is based on the work supported by the National Science Foundation (NSF) under Award Nos. CMMI- 1662435 , 1662509 and 1753770 . Any opinions, findings, conclusions or recommendations expressed in this material are those of the authors’ and do not necessarily reflect the views of the NSF. This material is based on the work supported by the National Science Foundation (NSF) under Award Nos. CMMI-1662435, 1662509 and 1753770. Any opinions, findings, conclusions or recommendations expressed in this material are those of the authors’ and do not necessarily reflect the views of the NSF.

Keywords

Bulkheterojunction
Coarse-grained molecular dynamics
Morphology
Organic solar cells

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.commatsci.2018.08.036

Cite this

@article{7b3db90c5bff454b88607584b788dc81,

title = "Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations",

abstract = "Organic solar cells (OSC) based on semiconducting polymers and electron-acceptor fullerene materials have shown tremendous promise in the past decade as an inexpensive and environment friendly renewable energy source. Morphology of the bulkheterojuction (BHJ) photoactive layer significantly affects the power conversion efficiency (PCE) of OSC devices. Mixtures of poly-(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) have been a popular choice of organic materials due to their inexpensive synthesis and high thermal and mechanical stability. Composition and thermal processing significantly influence the miscibility of the donor-acceptor phases and the optimum device efficiency. We employ coarse-grained molecular dynamics simulations (CGMD) to investigate the miscibility of P3HT in PCBM with the Flory-Huggins interaction parameter, which suggests that exciton diffusion and transport are benefitted from an increase in both the PCBM mass loading and the P3HT chain length. Our predictions reveal that thermal annealing phase separates the polymers into an ordered phase that is beneficial for charge transport. Increased P3HT chain length and an equi-weight mixture composition optimizes the miscibility and polymer domain sizes, suggesting processing conditions that can enhance power conversion.",

keywords = "Bulkheterojunction, Coarse-grained molecular dynamics, Morphology, Organic solar cells",

author = "Joydeep Munshi and {Farooq Ghumman}, Umar and Akshay Iyer and Rabindra Dulal and Wei Chen and Chien, {Te Yu} and Ganesh Balasubramanian",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2018",

month = dec,

day = "1",

doi = "10.1016/j.commatsci.2018.08.036",

language = "English (US)",

volume = "155",

pages = "112--115",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations

AU - Munshi, Joydeep

AU - Farooq Ghumman, Umar

AU - Iyer, Akshay

AU - Dulal, Rabindra

AU - Chen, Wei

AU - Chien, Te Yu

AU - Balasubramanian, Ganesh

PY - 2018/12/1

Y1 - 2018/12/1

N2 - Organic solar cells (OSC) based on semiconducting polymers and electron-acceptor fullerene materials have shown tremendous promise in the past decade as an inexpensive and environment friendly renewable energy source. Morphology of the bulkheterojuction (BHJ) photoactive layer significantly affects the power conversion efficiency (PCE) of OSC devices. Mixtures of poly-(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) have been a popular choice of organic materials due to their inexpensive synthesis and high thermal and mechanical stability. Composition and thermal processing significantly influence the miscibility of the donor-acceptor phases and the optimum device efficiency. We employ coarse-grained molecular dynamics simulations (CGMD) to investigate the miscibility of P3HT in PCBM with the Flory-Huggins interaction parameter, which suggests that exciton diffusion and transport are benefitted from an increase in both the PCBM mass loading and the P3HT chain length. Our predictions reveal that thermal annealing phase separates the polymers into an ordered phase that is beneficial for charge transport. Increased P3HT chain length and an equi-weight mixture composition optimizes the miscibility and polymer domain sizes, suggesting processing conditions that can enhance power conversion.

AB - Organic solar cells (OSC) based on semiconducting polymers and electron-acceptor fullerene materials have shown tremendous promise in the past decade as an inexpensive and environment friendly renewable energy source. Morphology of the bulkheterojuction (BHJ) photoactive layer significantly affects the power conversion efficiency (PCE) of OSC devices. Mixtures of poly-(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) have been a popular choice of organic materials due to their inexpensive synthesis and high thermal and mechanical stability. Composition and thermal processing significantly influence the miscibility of the donor-acceptor phases and the optimum device efficiency. We employ coarse-grained molecular dynamics simulations (CGMD) to investigate the miscibility of P3HT in PCBM with the Flory-Huggins interaction parameter, which suggests that exciton diffusion and transport are benefitted from an increase in both the PCBM mass loading and the P3HT chain length. Our predictions reveal that thermal annealing phase separates the polymers into an ordered phase that is beneficial for charge transport. Increased P3HT chain length and an equi-weight mixture composition optimizes the miscibility and polymer domain sizes, suggesting processing conditions that can enhance power conversion.

KW - Bulkheterojunction

KW - Coarse-grained molecular dynamics

KW - Morphology

KW - Organic solar cells

UR - http://www.scopus.com/inward/record.url?scp=85052305545&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85052305545&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2018.08.036

DO - 10.1016/j.commatsci.2018.08.036

M3 - Article

AN - SCOPUS:85052305545

SN - 0927-0256

VL - 155

SP - 112

EP - 115

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations

Abstract

Funding

Keywords

ASJC Scopus subject areas

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this