{"type":"journal_article","publication":"Journal of Physics: Condensed Matter","user_id":"79462","date_created":"2025-07-09T13:40:51Z","project":[{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","grant_number":"231447078"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168","grant_number":"231447078"}],"status":"public","publisher":"IOP Publishing","abstract":[{"text":"<jats:title>Abstract</jats:title>\r\n               <jats:p>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.</jats:p>","lang":"eng"}],"_id":"60581","issue":"7","title":"Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory","intvolume":"        37","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"27"}],"doi":"10.1088/1361-648x/ad9725","publication_status":"published","author":[{"id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","last_name":"Ruiz Alvarado","first_name":"Isaac Azahel","orcid":"0000-0002-4710-1170"},{"last_name":"Dreßler","first_name":"Christian","full_name":"Dreßler, Christian"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"}],"citation":{"chicago":"Ruiz Alvarado, Isaac Azahel, Christian Dreßler, and Wolf Gero Schmidt. “Band Alignment at InP/TiO<sub>2</sub> Interfaces from Density-Functional Theory.” <i>Journal of Physics: Condensed Matter</i> 37, no. 7 (2024). <a href=\"https://doi.org/10.1088/1361-648x/ad9725\">https://doi.org/10.1088/1361-648x/ad9725</a>.","bibtex":"@article{Ruiz Alvarado_Dreßler_Schmidt_2024, title={Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory}, volume={37}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/ad9725\">10.1088/1361-648x/ad9725</a>}, number={7075001}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Ruiz Alvarado, Isaac Azahel and Dreßler, Christian and Schmidt, Wolf Gero}, year={2024} }","ieee":"I. A. Ruiz Alvarado, C. Dreßler, and W. G. Schmidt, “Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory,” <i>Journal of Physics: Condensed Matter</i>, vol. 37, no. 7, Art. no. 075001, 2024, doi: <a href=\"https://doi.org/10.1088/1361-648x/ad9725\">10.1088/1361-648x/ad9725</a>.","mla":"Ruiz Alvarado, Isaac Azahel, et al. “Band Alignment at InP/TiO<sub>2</sub> Interfaces from Density-Functional Theory.” <i>Journal of Physics: Condensed Matter</i>, vol. 37, no. 7, 075001, IOP Publishing, 2024, doi:<a href=\"https://doi.org/10.1088/1361-648x/ad9725\">10.1088/1361-648x/ad9725</a>.","apa":"Ruiz Alvarado, I. A., Dreßler, C., &#38; Schmidt, W. G. (2024). Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory. <i>Journal of Physics: Condensed Matter</i>, <i>37</i>(7), Article 075001. <a href=\"https://doi.org/10.1088/1361-648x/ad9725\">https://doi.org/10.1088/1361-648x/ad9725</a>","short":"I.A. Ruiz Alvarado, C. Dreßler, W.G. Schmidt, Journal of Physics: Condensed Matter 37 (2024).","ama":"Ruiz Alvarado IA, Dreßler C, Schmidt WG. Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory. <i>Journal of Physics: Condensed Matter</i>. 2024;37(7). doi:<a href=\"https://doi.org/10.1088/1361-648x/ad9725\">10.1088/1361-648x/ad9725</a>"},"article_number":"075001","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"volume":37,"year":"2024","date_updated":"2025-07-09T13:54:02Z"}