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Document Details
Document Type
:
Article In Journal
Document Title
:
Materials-Scale Implications of Solvent and Temperature on [6,6]-Phenyl-C61-butyric Acid Methyl Ester (PCBM): A Theoretical Perspective
Materials-Scale Implications of Solvent and Temperature on [6,6]-Phenyl-C61-butyric Acid Methyl Ester (PCBM): A Theoretical Perspective
Document Language
:
English
Abstract
:
The ability to detail how molecules pack in the bulk and at the various materials interfaces in the active layer of an organic solar cell is important to further understanding overall device performance. Here, [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM), a preferred electron-acceptor material in organic solar cells, is studied through molecular dynamics (MD) simulations; the goal is to examine the effects of temperature and trace solvents on the packing and morphological features of bulk PCBM. Solubility (miscibility) parameters, melting and order-disorder transitions, surface energies, and orientational distributions as a function of different starting configurations are discussed. On the basis of the derived morphologies, electronic structure calculations and a kinetic Monte Carlo approach are combined to evaluate the parameters impacting electron mobility in crystalline and amorphous PCBM structures.
ISSN
:
1616-301X
Journal Name
:
ADVANCED FUNCTIONAL MATERIALS
Volume
:
23
Issue Number
:
46
Publishing Year
:
1434 AH
2013 AD
Article Type
:
Article
Added Date
:
Sunday, July 16, 2017
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
N Tummala
Tummala, N
Researcher
S Mehraeen
Mehraeen, S
Researcher
Y Fu
Fu, Y
Researcher
C Risko
Risko, C
Researcher
Files
File Name
Type
Description
42025.pdf
pdf
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