Interfacial structure of SrZrxTi1-xO3 films on Ge

Chen, Tongjie; Ahmadi-Majlan, Kamyar; Lim, Zheng Hui; Zhang, Zhan; Ngai, Joseph H.; Kemper, Alexander F.; Kumah, Divine P.

doi:10.1063/1.5046394

Title: Interfacial structure of SrZr_xTi_1-xO₃ films on Ge

Journal Article · Fri Nov 16 00:00:00 EST 2018 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.5046394· OSTI ID:1484681

Chen, Tongjie ^[1]; Ahmadi-Majlan, Kamyar ^[2]; Lim, Zheng Hui ^[2]; Zhang, Zhan ^[3]; Ngai, Joseph H. ^[2];

^[1];

^[1]

North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics
Univ. of Texas, Arlington, TX (United States). Dept. of Physics
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source

The interfacial structure of SrZr_xTi_1-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 SrZr_xTi_1-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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States); North Carolina State University, Raleigh, NC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; AC02-05CH11231; DMR-1508530

OSTI ID:: 1484681

Journal Information:: Applied Physics Letters, Vol. 113, Issue 20; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (38)

${SrTiO}_{3} ∕ Si (001)$ epitaxial interface: A density functional theory study Yakovkin, I. N.; Gutowski, M. Physical Review B, Vol. 70, Issue 16 https://doi.org/10.1103/PhysRevB.70.165319	journal	October 2004
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Structural and electrical properties of single crystalline SrZrO ₃ epitaxially grown on Ge (001) Lim, Z. H.; Ahmadi-Majlan, K.; Grimley, E. D. Journal of Applied Physics, Vol. 122, Issue 8 https://doi.org/10.1063/1.5000142	journal	August 2017
Structural and electronic properties of ${SrZrO}_{3}$ and Sr(Ti,Zr) $O_{3}$ alloys Weston, L.; Janotti, A.; Cui, X. Y. Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.085201	journal	August 2015
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Crystalline SrZrO ₃ deposition on Ge (001) by atomic layer deposition for high- k dielectric applications Hu, Shen; Ji, Li; Chen, Pei-Yu Journal of Applied Physics, Vol. 124, Issue 4 https://doi.org/10.1063/1.5026790	journal	July 2018
Crystalline Oxides on Silicon Reiner, James W.; Kolpak, Alexie M.; Segal, Yaron Advanced Materials, Vol. 22, Issue 26-27 https://doi.org/10.1002/adma.200904306	journal	April 2010
Engineered Unique Elastic Modes at a ${BaTiO}_{3} / (2 \times 1) − Ge (001)$ Interface Kumah, D. P.; Dogan, M.; Ngai, J. H. Physical Review Letters, Vol. 116, Issue 10 https://doi.org/10.1103/PhysRevLett.116.106101	journal	March 2016
Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term Komsa, Hannu-Pekka; Broqvist, Peter; Pasquarello, Alfredo Physical Review B, Vol. 81, Issue 20 https://doi.org/10.1103/PhysRevB.81.205118	journal	May 2010
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Atomic Structure of the Epitaxial $BaO / Si (001)$ Interface Segal, Y.; Reiner, J. W.; Kolpak, A. M. Physical Review Letters, Vol. 102, Issue 11 https://doi.org/10.1103/PhysRevLett.102.116101	journal	March 2009
Interface Physics in Complex Oxide Heterostructures Zubko, Pavlo; Gariglio, Stefano; Gabay, Marc Annual Review of Condensed Matter Physics, Vol. 2, Issue 1 https://doi.org/10.1146/annurev-conmatphys-062910-140445	journal	March 2011
The 2016 oxide electronic materials and oxide interfaces roadmap Lorenz, M.; Ramachandra Rao, M. S.; Venkatesan, T. Journal of Physics D: Applied Physics, Vol. 49, Issue 43 https://doi.org/10.1088/0022-3727/49/43/433001	journal	October 2016
Field effect transistors with SrTiO3 gate dielectric on Si Eisenbeiser, K.; Finder, J. M.; Yu, Z. Applied Physics Letters, Vol. 76, Issue 10 https://doi.org/10.1063/1.126023	journal	March 2000
Interface structure and film polarization in epitaxial SrTiO $_{3}$ /Si(001) Kolpak, A. M.; Ismail-Beigi, S. Physical Review B, Vol. 85, Issue 19 https://doi.org/10.1103/PhysRevB.85.195318	journal	May 2012
Tuning metal-insulator behavior in LaTiO ₃ /SrTiO ₃ heterostructures integrated directly on Si(100) through control of atomic layer thickness Ahmadi-Majlan, Kamyar; Chen, Tongjie; Lim, Zheng Hui Applied Physics Letters, Vol. 112, Issue 19 https://doi.org/10.1063/1.5018069	journal	May 2018
Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface Jahangir-Moghadam, Mohammadreza; Ahmadi-Majlan, Kamyar; Shen, Xuan Advanced Materials Interfaces, Vol. 2, Issue 4 https://doi.org/10.1002/admi.201400497	journal	February 2015
The atomic structure and polarization of strained SrTiO3/Si Kumah, D. P.; Reiner, J. W.; Segal, Y. Applied Physics Letters, Vol. 97, Issue 25 https://doi.org/10.1063/1.3529460	journal	December 2010
Interface-Induced Polarization and Inhibition of Ferroelectricity in Epitaxial ${SrTiO}_{3} / Si$ Kolpak, A. M.; Walker, F. J.; Reiner, J. W. Physical Review Letters, Vol. 105, Issue 21 https://doi.org/10.1103/PhysRevLett.105.217601	journal	November 2010
Structure of ${SrTiO}_{3}$ Films on Si Hellberg, C. Stephen; Andersen, Kristopher E.; Li, Hao Physical Review Letters, Vol. 108, Issue 16 https://doi.org/10.1103/PhysRevLett.108.166101	journal	April 2012
Physical Structure and Inversion Charge at a Semiconductor Interface with a Crystalline Oxide McKee, R. A. Science, Vol. 293, Issue 5529 https://doi.org/10.1126/science.293.5529.468	journal	July 2001
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
High-temperature phase transitions in ${SrZrO}_{3}$ Kennedy, Brendan J.; Howard, Christopher J.; Chakoumakos, Bryan C. Physical Review B, Vol. 59, Issue 6 https://doi.org/10.1103/PhysRevB.59.4023	journal	February 1999
Atomic and electronic structure of the ferroelectric BaTiO ₃ /Ge(001) interface Fredrickson, Kurt D.; Ponath, Patrick; Posadas, Agham B. Applied Physics Letters, Vol. 104, Issue 24 https://doi.org/10.1063/1.4883883	journal	June 2014
A review of molecular beam epitaxy of ferroelectric BaTiO ₃ films on Si, Ge and GaAs substrates and their applications Mazet, Lucie; Yang, Sang Mo; Kalinin, Sergei V. Science and Technology of Advanced Materials, Vol. 16, Issue 3 https://doi.org/10.1088/1468-6996/16/3/036005	journal	June 2015
The effects of core-level broadening in determining band alignment at the epitaxial SrTiO ₃ (001)/ p -Ge(001) heterojunction Chambers, Scott A.; Du, Yingge; Comes, Ryan B. Applied Physics Letters, Vol. 110, Issue 8 https://doi.org/10.1063/1.4977422	journal	February 2017
Electrically coupling complex oxides to semiconductors: A route to novel material functionalities Ngai, J. H.; Ahmadi-Majlan, K.; Moghadam, J. Journal of Materials Research, Vol. 32, Issue 2 https://doi.org/10.1557/jmr.2016.496	journal	January 2017
Active Silicon Integrated Nanophotonics: Ferroelectric BaTiO ₃ Devices Xiong, Chi; Pernice, Wolfram H. P.; Ngai, Joseph H. Nano Letters, Vol. 14, Issue 3 https://doi.org/10.1021/nl404513p	journal	February 2014
Integration of SrTiO ₃ on Crystallographically Oriented Epitaxial Germanium for Low-Power Device Applications Hudait, Mantu K.; Clavel, Michael; Zhu, Yan ACS Applied Materials & Interfaces, Vol. 7, Issue 9 https://doi.org/10.1021/am5091726	journal	February 2015
Accurate and efficient band-offset calculations from density functional theory Weston, L.; Tailor, H.; Krishnaswamy, K. Computational Materials Science, Vol. 151 https://doi.org/10.1016/j.commatsci.2018.05.002	journal	August 2018
An Ultrathin Single Crystalline Relaxor Ferroelectric Integrated on a High Mobility Semiconductor Moghadam, Reza M.; Xiao, Zhiyong; Ahmadi-Majlan, Kamyar Nano Letters, Vol. 17, Issue 10 https://doi.org/10.1021/acs.nanolett.7b02947	journal	September 2017
Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation Stampfl, C.; Van de Walle, C. G. Physical Review B, Vol. 59, Issue 8 https://doi.org/10.1103/PhysRevB.59.5521	journal	February 1999
Correlated Oxide Physics and Electronics Ngai, J. H.; Walker, F. J.; Ahn, C. H. Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113248	journal	July 2014
Interfacial structure in epitaxial perovskite oxides on (001) Ge crystal Shen, Xuan; Ahmadi-Majlan, K.; Ngai, Joseph H. Applied Physics Letters, Vol. 106, Issue 3 https://doi.org/10.1063/1.4906430	journal	January 2015
Atomic and electronic structure of the ${S i / S r T i O}_{3}$ interface Zhang, X.; Demkov, A. A.; Li, Hao Physical Review B, Vol. 68, Issue 12 https://doi.org/10.1103/PhysRevB.68.125323	journal	September 2003
Interfacial Structure in Epitaxial Perovskite Oxides on (001) Ge Crystal Shen, Xuan; Ahmadi-Majlan, K.; Ngai, Joseph H. Microscopy and Microanalysis, Vol. 21, Issue S3 https://doi.org/10.1017/s1431927615007291	journal	August 2015
The 2016 oxide electronic materials and oxide interfaces roadmap Lorenz, Michael; Rao, Mamidanna S. R.; Venkatesan, Thirumalai ETH Zurich https://doi.org/10.3929/ethz-b-000121870	text	January 2016
Active silicon integrated nanophotonics: ferroelectric BaTiO3 devices Xiong, Chi; Pernice, Wolfram H. P.; Ngai, Joseph H. arXiv https://doi.org/10.48550/arxiv.1401.4184	text	January 2014

Cited By (1)

Epitaxial Oxides on Semiconductors: From Fundamentals to New Devices Kumah, Divine P.; Ngai, Joseph H.; Kornblum, Lior Advanced Functional Materials https://doi.org/10.1002/adfm.201901597	journal	July 2019

Similar Records

Electrically coupling complex oxides to semiconductors: A route to novel material functionalities

Journal Article · Thu Jan 12 00:00:00 EST 2017 · Journal of Materials Research · OSTI ID:1484681

Ngai, J. H.; Ahmadi-Majlan, K.; Moghadam, J.; +10 more

Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

Journal Article · Mon Feb 09 00:00:00 EST 2015 · Advanced Materials Interfaces · OSTI ID:1484681

Moghadam, Mohammadreza J.; Ahmadi-Majlan, K.; Shen, Xuan; +6 more

Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

Journal Article · Mon Feb 09 00:00:00 EST 2015 · Advanced Materials Interfaces · OSTI ID:1484681

Jahangir-Moghadam, Mohammadreza; Ahmadi-Majlan, Kamyar; Shen, Xuan; +6 more

Related Subjects

36 MATERIALS SCIENCE
epitaxy
oxides
semiconductors
crystal lattices
density functional theory
X-ray photoelectron spectroscopy
synchrotron X-ray diffraction
chemical elements
perovskites
electronic bandstructure

Title: Interfacial structure of SrZrxTi1-xO3 films on Ge

Citation Formats

References (38)

Cited By (1)

Similar Records

Related Subjects

Title: Interfacial structure of SrZr_xTi_1-xO₃ films on Ge