NDLI: Structural and electronic impact of SrTiO$_{3}$ substrate on TiO$

Content Provider	Springer Nature Link
Author	Wang, Zhongchang Sun, Rong Chen, Chunlin Saito, Mitsuhiro Tsukimoto, Susumu Ikuhara, Yuichi
Copyright Year	2012
Abstract	We demonstrate that the atomic structures, electronic states, and bonding nature of the interface between SrTiO$_{3}$ substrate and anatase TiO$_{2}$ thin films could be related and technologically manipulated at the atomic level. Applying advanced transmission electron microscopy, the grown anatase TiO$_{2}$ thin films are found to make a clean and direct contact to the SrTiO$_{3}$ substrates in an epitaxial, coherent, and atomically abrupt way. The atomic-resolution microscopic images reveal that the interface comprises SrO-terminated SrTiO$_{3}$ and Ti-terminated TiO$_{2}$ with the interfacial Ti of TiO$_{2}$ sitting above the hollow site, which is confirmed theoretically to be the most energetically favorable. Quantitatively, the first-principles calculations predict that the oxygen sublattice at the interface undergoes a notable reconstruction, i.e., the interfacial O atoms of TiO$_{2}$ are displaced largely toward the SrO plane of the SrTiO$_{3}$, flattening the originally zigzag TiO$_{2}$ atomic chains. Consequently, the interfacial layers suffer a remarkable modification in the charge accumulation and also a deviation in the density of states from their bulk counterparts, indicating that the substrate can have an impact on the deposited thin films electronically. Using several analytic methods, the SrTiO$_{3}$/TiO$_{2}$ interface is found to take on a metallic nature, and the interfacial bonding is determined to be of a mixed covalent and ionic character. This combined experimental and theoretical investigation gains insight into the complex atomic and electronic structures of the buried interface, which are fundamental for relating the atomic-scale structures to their properties on a quantum level.
Starting Page	5148
Ending Page	5157
Page Count	10
File Format	PDF
ISSN	00222461
Journal	Journal of Materials Science
Volume Number	47
Issue Number	13
e-ISSN	15734803
Language	English
Publisher	Springer US
Publisher Date	2012-03-13
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Characterization and Evaluation of Materials Continuum Mechanics and Mechanics of Materials Mechanics Crystallography Polymer Sciences Materials Science
Content Type	Text
Resource Type	Article
Subject	Ceramics and Composites Mechanics of Materials Mechanical Engineering Polymers and Plastics

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