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 (1 1 0) slab, and studied the junctions formed with thin films of (1 0 1) and (0 0 1) 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.
Cipriano, L., Di Liberto, G., Tosoni, S. (2021). Computational study of group III-V semiconductors and their interaction with oxide thin films. SOLID-STATE ELECTRONICS, 184(October 2021) [10.1016/j.sse.2021.108038].
Computational study of group III-V semiconductors and their interaction with oxide thin films
Cipriano L. A.;Di Liberto G.;Tosoni S.
2021
Abstract
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 (1 1 0) slab, and studied the junctions formed with thin films of (1 0 1) and (0 0 1) 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.
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