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Updated: Jun 6, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Band alignment at InP/TiO2interfaces from density-functional theory
Isaac Azahel Ruiz Alvarado1, Christian Dreßler2, Wolf Gero Schmidt1
1Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33095 Paderborn, Germany.
Abstract:
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.
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