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 TypeDr GradeEmail
N TummalaTummala, N Researcher  
S MehraeenMehraeen, S Researcher  
Y FuFu, Y Researcher  
C RiskoRisko, C Researcher  

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