Band alignment at InP/TiO2 interfaces from density-functional theory

IAR Alvarado and C Dressler and WG Schmidt, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 075001 (2025).

DOI: 10.1088/1361-648X/ad9725

The natural band alignments between indium phosphide and the main dioxides of titanium, i.e. rutile, anatase, and brookite as well as amorphous titania are calculated from the branch-point energies of the respective materials. Irrespective of the titania polymorph considered, type-I band alignment is predicted. This may change, however, in dependence on the microscopic interface structure: supercell calculations for amorphous titania grown on P-rich InP(001) surfaces result in a titania conduction band that nearly aligns with that of InP. Depending on the interface specifics, both type-I band and type-II band alignments are observed in the simulations. This agrees with recent experimental findings.

Return to Publications page