Study on the interface electronic states of chemically modified ZnO nanowires

Abstract

In this work, ZnO nanowires were modified with three mercaptans. The surface properties of three modified ZnO samples were studied by an experimental and quantum-chemical method. Photoluminescence spectra and electrochemiluminescence spectra were applied to study the surface band gap of modified ZnO nanowires. Electronic-structure calculations that based on the first-principles ultra-soft pseudo-potential approach were applied to study the interface electronic states of ZnO (100) crystal planes that were adsorbed with different mercaptans. The results indicated that thiol number in the mercaptans and the dimension of mercaptans will influence the energy of the conduction band minimum of the modified ZnO nanowires.