TY - JOUR
T1 - Characterization of the structural, mechanical, and electronic properties of fullerene mixtures
T2 - A molecular simulations description
AU - Tummala, Naga Rajesh
AU - Aziz, Saadullah G.
AU - Coropceanu, Veaceslav
AU - Bredas, Jean Luc
N1 - Funding Information: We acknowledge the financial support of this work at the Georgia Institute of Technology by the Deanship of Scientific Research of King Abdulaziz University under an International Collaboration Grant (Award No. D-001-433), the Department of the Navy – Office of Naval Research under the MURI ‘‘Center for Advanced Organic Photovoltaics’’ (Award No. N00014-14-1-0580 and N00014-16-1-2520), and King Abdullah University of Science and Technology (V. C.). Funding Information: We acknowledge the financial support of this work at the Georgia Institute of Technology by the Deanship of Scientific Research of King Abdulaziz University under an International Collaboration Grant (Award No. D-001-433), the Department of the Navy - Office of Naval Research under the MURI "Center for Advanced Organic Photovoltaics" (Award No. N00014-14-1-0580 and N00014-16-1-2520), and King Abdullah University of Science and Technology (V. C.). Publisher Copyright: © 2018 The Royal Society of Chemistry.
PY - 2018
Y1 - 2018
N2 - We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe how mixing affects the molecular packing, mechanical properties, and electronic parameters (site energy disorder, electronic couplings) of interest for solar-cell applications. Specifically, we consider mixtures of: (i) C60 and C70; (ii) C60, C70, and C84, and (iii) PC61BM and PC71BM.
AB - We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe how mixing affects the molecular packing, mechanical properties, and electronic parameters (site energy disorder, electronic couplings) of interest for solar-cell applications. Specifically, we consider mixtures of: (i) C60 and C70; (ii) C60, C70, and C84, and (iii) PC61BM and PC71BM.
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U2 - 10.1039/c7tc03820h
DO - 10.1039/c7tc03820h
M3 - Article
SN - 2050-7534
VL - 6
SP - 3642
EP - 3650
JO - Journal of Materials Chemistry C
JF - Journal of Materials Chemistry C
IS - 14
ER -