Now showing items 1-3 of 3
Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor: Short intermolecular π-π interactions yield large electronic couplings and hole transport bandwidths
(Georgia Institute of Technology, 2008-01-21)
The charge-transport properties of the triclinic phase II crystal of titanyl phthalocyanine (α-TiOPc) are explored within both a hopping and bandlike regime. Electronic coupling elements in convex- and concave-type dimers ...
First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors
(Georgia Institute of Technology, 2007-04)
The electronic couplings between adjacent molecules in the phenanthroline-based bathocuproine (BCP) and bathophenanthroline (Bphen) crystals have been studied using density functional theory on model dimers. Within the ...
Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors
(Georgia Institute of Technology, 2011-09)
Chemical substitutions are powerful molecular design tools to enhance the performance of organic semiconductors, for instance, to improve solubility, intermolecular stacking, or film quality. However, at the microscopic ...