Transcript Supporting Information - Royal Society of Chemistry

Electronic Supplementary Material (ESI) for RSC Advances.
This journal is © The Royal Society of Chemistry 2016
Theoretical insights on morphology and charge transport properties of
two-dimensional N,N′-ditridecylperylene-3,4,9,10-tetra carboxylic diimide
aggregates
Andrea Lorenzoni,a Federico Gallino,b Michele Muccinia and Francesco Mercuria*
a
Consiglio Nazionale delle Ricerche (CNR), Istituto per lo Studio dei Materiali Nanostrutturati, Bologna, Italy
b
SAES-GETTERS SpA, Lainate (MI), Italy
Supporting Information
1ns
5ns
10ns
Figure S1. Convergence of computed structural parameters for the CF phase with simulation time.
Top: radial distribution function g(r) (dotted line, red: g(r) after 1ns; dashed line, blue: g(r) after 5ns;
dash-dotted line, blue: g(r) after 10ns). Bottom: angular structural parameters after 1ns (left), 5ns
(middle), 10ns (right).
Table S1. Comparison between the transfer integrals computed for the PTCDI-C13 dimer, in the CF
2D crystal structure, with the B3LYP and the range-separated CAM-B3LYP exchange correlation
functionals.
Functional
τh (meV)
τe (meV)
B3LYP
92
235
CAM-B3LYP
94
278