Exploiting Dispersion-Driven Aggregators as a Route to New One-Dimensional Organic Nanowires.
The efficiency of charge carrier mobility in organic semiconductors is heavily dependent upon the long-range organization (i.e., morphology) and the local relative arrangement of the transporting molecules. Here, we exploit London dispersion forces as a design principle to construct compact one-dimensional (1-D) assemblies of quaterthiophene cores. We demonstrate that the substitution of quaterthiophene with dispersion-driven aggregators (e.g., [7]ladderanes, hydrogenated pyrenes, etc.) leads to the formation of highly stable and tightly packed 1-D supramolecular assemblies with electronic compactness superior to that of quaterthiophene crystals. Tunability and even tighter stacking arrangements can be achieved by inserting molecular linkers between the quaterthiophene fragments and the dispersion-driven components. The proposed 1-D nanowires represent an original route toward the rational design of efficient organic semiconductors.
Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne , CH-1015 Lausanne, Switzerland.
Adrien
A
Nicolaï
Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne , CH-1015 Lausanne, Switzerland.
Hongguang
H
Liu
Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne , CH-1015 Lausanne, Switzerland.
Riccardo
R
Petraglia
Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne , CH-1015 Lausanne, Switzerland.
Clémence
C
Corminboeuf
charge mobility; electronic structure computations; noncovalent interactions; organic electronics; quaterthiophene; π-stacking