How does the multiple constituent affect the carrier generation and charge transport in multicomponent TCOs of In–Zn–Sn oxide

摘要: The main purpose of this work is to make clear that in the newly synthesized multicomponent materials IZTO, namely, Sn/Zn cosubstituted In2O3, how can these dopants interact with each other and affect electronic properties. We carry out a series systematic Density Functional Theory calculations. Compared ITO materials, existence Zn2+ IZTO important for control Although there large lattice distortion local structure around due Jahn–Teller effect, it releases distortions induced by defects thus reduces formation energy cosubstitution Zn/Sn impurity pair In2O3. VO defect prefers form ZnO6 octahedron breaking Zn–O bond easier than Sn–O bond, which generates free electrons. In all configurations without defects, bottom conduction bands comprised mainly cation-s O-p orbitals, constructs three dimensional network charge transport. bandstructure renormalization effect exerted Zn atoms narrows band gap. atoms, on one hand, weakens spatial localization orbital effects hand strengthens transport ability. These results indicate semiconductor an excellent candidate low indium content TCOs. Our useful physical properties experimentally, also helpful understanding TCO materials.