Computational study of group Ⅲ-Ⅴ semiconductors and their interaction with oxide thin films

摘要

We present a hybrid density-functional study of indium phosphide coated with titania subnanometric films. We modelled the InP phase with a 2.4 nm thick (110) slab, and studied the junctions formed with thin films of (101) and (001) anatase TiO2. In both cases, the interface is stabilized by In-O and Ti-P chemical bonds. By analysing the band edges alignment, one can see that in both cases a staggered type-II heterojunction is formed, with important implications for photocatalysis.