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Document Details
Document Type
:
Article In Journal
Document Title
:
Packing and Disorder in Substituted Fullerenes
Packing and Disorder in Substituted Fullerenes
Document Language
:
English
Abstract
:
Fullerenes are ubiquitous as electron-acceptor and electron-transport materials in organic solar cells. Recent synthetic strategies to improve the solubility and electronic characteristics of these molecules have translated into a tremendous increase in the variety of derivatives employed in these applications. Here, we use molecular dynamics (MD) simulations to examine the impact of going from monoadducts to bis- and tris-adducts on the structural, cohesive, and packing characteristics of [6,6]-phenyl-C-60-butyric acid methyl ester (PCBM) and indene-C-60. The packing configurations obtained at the MD level then serve as input for density functional theory calculations that examine the solid-state energetic disorder (distribution of site energies) as a function of chemical substitution. The variations in structural and site-energy disorders reflect the fundamental materials differences among the derivatives and impact the performance of these materials in thin-film electronic devices.
ISSN
:
1932-7447
Journal Name
:
JOURNAL OF PHYSICAL CHEMISTRY C
Volume
:
120
Issue Number
:
31
Publishing Year
:
1437 AH
2016 AD
Article Type
:
Article
Added Date
:
Thursday, August 3, 2017
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
N Tummala
Tummala, N
Researcher
S Elroby
Elroby, S
Researcher
S Aziz
Aziz, S
Researcher
Files
File Name
Type
Description
42447.pdf
pdf
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