Advanced Materials, Vol.24, No.5, 687-687, 2012
Surface Modification of Indium-Tin-Oxide Via Self-Assembly of a Donor-Acceptor Complex: A Density Functional Theory Study
The authors study at the density-functional theory level the modification of the electronic structure of the ITO surface upon self-assembly of a monolayer of t-butyl carbazole-substituted phosphonic acid molecules and subsequent p-doping. The results of the calculations point to the existence of two channels for charge transfer. These channels can enhance hole injection between ITO and a hole-transport overlayer through the chemically-modified interface.
Keywords:density functional theory calculations;donor-acceptor complex;self-assembled monolayer;energy-level alignment;charge transfer