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Title: Interfacial structure of SrZr xTi 1-xO 3 films on Ge

The interfacial structure of SrZr xTi 1-xO 3 films grown on semiconducting Ge substrates is investigated here by synchrotron X-ray diffraction and first-principles density functional theory. By systematically tuning the Zr content x, the effects of bonding at the interface and epitaxial strain on the physical structure of the film can be distinguished. The interfacial perovskite layers are found to be polarized as a result of cation-anion ionic displacements perpendicular to the perovskite/semiconductor interface. We find a correlation between the observed buckling and valence band offsets at the SrZr xTi 1-xO 3/Ge interface. The trends in the theoretical valence band offsets as a function of Zr content for the polar structures are in agreement with reported X-ray photoelectron spectroscopy measurements. Finally, these results have important implications for the integration of functional oxide materials with established semiconductor based technologies.
Authors:
 [1] ;  [2] ;  [2] ;  [3] ;  [2] ; ORCiD logo [1] ; ORCiD logo [1]
  1. North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics
  2. Univ. of Texas, Arlington, TX (United States). Dept. of Physics
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source
Publication Date:
Grant/Contract Number:
AC02-06CH11357; AC02-05CH11231; DMR-1508530
Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 113; Journal Issue: 20; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States); North Carolina State Univ., Raleigh, NC (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; epitaxy; oxides; semiconductors; crystal lattices; density functional theory; X-ray photoelectron spectroscopy; synchrotron X-ray diffraction; chemical elements; perovskites; electronic bandstructure
OSTI Identifier:
1484681

Chen, Tongjie, Ahmadi-Majlan, Kamyar, Lim, Zheng Hui, Zhang, Zhan, Ngai, Joseph H., Kemper, Alexander F., and Kumah, Divine P.. Interfacial structure of SrZrxTi1-xO3 films on Ge. United States: N. p., Web. doi:10.1063/1.5046394.
Chen, Tongjie, Ahmadi-Majlan, Kamyar, Lim, Zheng Hui, Zhang, Zhan, Ngai, Joseph H., Kemper, Alexander F., & Kumah, Divine P.. Interfacial structure of SrZrxTi1-xO3 films on Ge. United States. doi:10.1063/1.5046394.
Chen, Tongjie, Ahmadi-Majlan, Kamyar, Lim, Zheng Hui, Zhang, Zhan, Ngai, Joseph H., Kemper, Alexander F., and Kumah, Divine P.. 2018. "Interfacial structure of SrZrxTi1-xO3 films on Ge". United States. doi:10.1063/1.5046394.
@article{osti_1484681,
title = {Interfacial structure of SrZrxTi1-xO3 films on Ge},
author = {Chen, Tongjie and Ahmadi-Majlan, Kamyar and Lim, Zheng Hui and Zhang, Zhan and Ngai, Joseph H. and Kemper, Alexander F. and Kumah, Divine P.},
abstractNote = {The interfacial structure of SrZrxTi1-xO3 films grown on semiconducting Ge substrates is investigated here by synchrotron X-ray diffraction and first-principles density functional theory. By systematically tuning the Zr content x, the effects of bonding at the interface and epitaxial strain on the physical structure of the film can be distinguished. The interfacial perovskite layers are found to be polarized as a result of cation-anion ionic displacements perpendicular to the perovskite/semiconductor interface. We find a correlation between the observed buckling and valence band offsets at the SrZrxTi1-xO3/Ge interface. The trends in the theoretical valence band offsets as a function of Zr content for the polar structures are in agreement with reported X-ray photoelectron spectroscopy measurements. Finally, these results have important implications for the integration of functional oxide materials with established semiconductor based technologies.},
doi = {10.1063/1.5046394},
journal = {Applied Physics Letters},
number = 20,
volume = 113,
place = {United States},
year = {2018},
month = {11}
}

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