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.