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Title: Band alignment and electronic structure of the anatase TiO2/SrTiO3(001) heterostructure integrated on Si(001)

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Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 86 Journal Issue: 7; Journal ID: ISSN 1098-0121
American Physical Society
Country of Publication:
United States

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Seo, Hosung, Posadas, Agham B., Mitra, Chandrima, Kvit, Alexander V., Ramdani, Jamal, and Demkov, Alexander A. Band alignment and electronic structure of the anatase TiO2/SrTiO3(001) heterostructure integrated on Si(001). United States: N. p., 2012. Web. doi:10.1103/PhysRevB.86.075301.
Seo, Hosung, Posadas, Agham B., Mitra, Chandrima, Kvit, Alexander V., Ramdani, Jamal, & Demkov, Alexander A. Band alignment and electronic structure of the anatase TiO2/SrTiO3(001) heterostructure integrated on Si(001). United States. doi:10.1103/PhysRevB.86.075301.
Seo, Hosung, Posadas, Agham B., Mitra, Chandrima, Kvit, Alexander V., Ramdani, Jamal, and Demkov, Alexander A. Wed . "Band alignment and electronic structure of the anatase TiO2/SrTiO3(001) heterostructure integrated on Si(001)". United States. doi:10.1103/PhysRevB.86.075301.
title = {Band alignment and electronic structure of the anatase TiO2/SrTiO3(001) heterostructure integrated on Si(001)},
author = {Seo, Hosung and Posadas, Agham B. and Mitra, Chandrima and Kvit, Alexander V. and Ramdani, Jamal and Demkov, Alexander A.},
abstractNote = {},
doi = {10.1103/PhysRevB.86.075301},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 7,
volume = 86,
place = {United States},
year = {2012},
month = {8}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1103/PhysRevB.86.075301

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Works referenced in this record:

Electrical and optical properties of TiO 2 anatase thin films
journal, February 1994

  • Tang, H.; Prasad, K.; Sanjinès, R.
  • Journal of Applied Physics, Vol. 75, Issue 4
  • DOI: 10.1063/1.356306

Powering the planet: Chemical challenges in solar energy utilization
journal, October 2006

  • Lewis, N. S.; Nocera, D. G.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 43, p. 15729-15735
  • DOI: 10.1073/pnas.0603395103

Projector augmented-wave method
journal, December 1994

Relativistic cluster calculation of ligand-field multiplet effects on cation L 2 , 3 x -ray-absorption edges of SrTiO 3 , NiO, and CaF 2
journal, August 2001

Recent developments in solar water-splitting photocatalysis
journal, January 2011

  • Osterloh, Frank E.; Parkinson, Bruce A.
  • MRS Bulletin, Vol. 36, Issue 1
  • DOI: 10.1557/mrs.2010.5

Epitaxial growth and properties of MBE-grown ferromagnetic Co-doped TiO2 anatase films on SrTiO3(001) and LaAlO3(001)
journal, October 2002

Complex band structure and the band alignment problem at the Si–high- k dielectric interface
journal, May 2005

Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
journal, July 2001

Explaining the Enhanced Photocatalytic Activity of Degussa P25 Mixed-Phase TiO 2 Using EPR
journal, May 2003

  • Hurum, Deanna C.; Agrios, Alexander G.; Gray, Kimberly A.
  • The Journal of Physical Chemistry B, Vol. 107, Issue 19
  • DOI: 10.1021/jp0273934

Growth and structure of MBE grown TiO2 anatase films with rutile nano-crystallites
journal, March 2007

The electronic structure at the atomic scale of ultrathin gate oxides
journal, June 1999

  • Muller, D. A.; Sorsch, T.; Moccio, S.
  • Nature, Vol. 399, Issue 6738
  • DOI: 10.1038/21602

Thermal expansion of anatase and rutile between 300 and 575 K using synchrotron powder X-ray diffraction
journal, December 2007

  • Hummer, D. R.; Heaney, P. J.; Post, J. E.
  • Powder Diffraction, Vol. 22, Issue 4
  • DOI: 10.1154/1.2790965

Structural and dielectric properties of Sr 2 TiO 4 from first principles
journal, November 2003

Mechanism of cleaning Si(100) surface using Sr or SrO for the growth of crystalline SrTiO[sub 3] films
journal, January 2002

  • Wei, Yi; Hu, Xiaoming; Liang, Yong
  • Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 20, Issue 4
  • DOI: 10.1116/1.1491547

Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for second-row transition metals
journal, September 1987

  • Dobbs, K. D.; Hehre, W. J.
  • Journal of Computational Chemistry, Vol. 8, Issue 6
  • DOI: 10.1002/jcc.540080615

Room-Temperature Ferromagnetism in Transparent Transition Metal-Doped Titanium Dioxide
journal, January 2001

Electron correlation and the band gap in ionic crystals
journal, November 1985

Anatase TiO2 single crystals with a large percentage of reactive facets
journal, May 2008

  • Yang, Hua Gui; Sun, Cheng Hua; Qiao, Shi Zhang
  • Nature, Vol. 453, Issue 7195
  • DOI: 10.1038/nature06964

Giant thermoelectric Seebeck coefficient of a two-dimensional electron gas in SrTiO3
journal, January 2007

  • Ohta, Hiromichi; Kim, SungWng; Mune, Yoriko
  • Nature Materials, Vol. 6, Issue 2
  • DOI: 10.1038/nmat1821

Atomic-scale structure and electronic property of the LaAlO3/TiO2 interface
journal, December 2010

  • Wang, Zhongchang; Zeng, Wen; Gu, Lin
  • Journal of Applied Physics, Vol. 108, Issue 11
  • DOI: 10.1063/1.3516496

High quality anatase TiO2 film: Field-effect transistor based on anatase TiO2
journal, March 2008

  • Katayama, Masao; Ikesaka, Shinya; Kuwano, Jun
  • Applied Physics Letters, Vol. 92, Issue 13
  • DOI: 10.1063/1.2906361

Functional Interfaces in Pure and Blended Oxide Nanoparticle Networks: Recombination versus Separation of Photogenerated Charges
journal, August 2009

  • Siedl, Nicolas; Elser, Michael J.; Bernardi, Johannes
  • The Journal of Physical Chemistry C, Vol. 113, Issue 36
  • DOI: 10.1021/jp906368f

First-principles calculation of the band offset at B a O / B a T i O 3 and S r O / S r T i O 3 interfaces
journal, April 2003

Theoretical study of the insulator/insulator interface: Band alignment at the Si O 2 Hf O 2 junction
journal, January 2007

Ab initio (GaAs ) 3 (AlAs ) 3 (001) superlattice calculations: Band offsets and formation enthalpy
journal, August 1987

Termination control of the interface dipole in La 0.7 Sr 0.3 MnO 3 / Nb : SrTiO 3 (001) Schottky junctions
journal, February 2009

Origin of electric dipoles formed at high-k/SiO2 interface
journal, March 2009

  • Kita, Koji; Toriumi, Akira
  • Applied Physics Letters, Vol. 94, Issue 13
  • DOI: 10.1063/1.3110968

Substrate Fermi level effects in photocatalysis on oxides: Properties of ultrathin TiO2/Si films
journal, August 2009

  • Kazazis, D.; Guha, S.; Bojarczuk, N. A.
  • Applied Physics Letters, Vol. 95, Issue 6
  • DOI: 10.1063/1.3196314

Direct method of calculation of dynamic effective charges: Application to GaAs
journal, August 1981

Design of Narrow-Gap TiO 2 : A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity
journal, January 2009

Dynamical atomic charges: The case of AB O 3 compounds
journal, September 1998

Morphology of a TiO2 Photocatalyst (Degussa, P-25) Consisting of Anatase and Rutile Crystalline Phases
journal, October 2001

  • Ohno, Teruhisa; Sarukawa, Koji; Tokieda, Kojiro
  • Journal of Catalysis, Vol. 203, Issue 1
  • DOI: 10.1006/jcat.2001.3316

Anatase shows its reactive side
journal, August 2008

Comment on the average potential of a Wigner solid
journal, December 1981

Oxygen 1 s x-ray absorption of tetravalent titanium oxides: A comparison with single-particle calculations
journal, July 1993

Band offsets at the epitaxial anatase TiO2/n-SrTiO3(001) interface
journal, March 2009

Interface band profiles of Mott-insulator / Nb : SrTiO 3 heterojunctions as investigated by optical spectroscopy
journal, November 2010

Understanding the L 2 , 3 x-ray absorption spectra of early 3 d transition elements
journal, November 2010

Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
journal, January 2011

Schottky barriers and semiconductor band structures
journal, November 1985

Crystalline Oxides on Silicon: The First Five Monolayers
journal, October 1998

In situ investigation of the early stage of TiO 2 epitaxy on (001) SrTiO 3
journal, July 2011

  • Radović, M.; Salluzzo, M.; Ristić, Z.
  • The Journal of Chemical Physics, Vol. 135, Issue 3
  • DOI: 10.1063/1.3613637

Semiconductor-based Photocatalytic Hydrogen Generation
journal, November 2010

  • Chen, Xiaobo; Shen, Shaohua; Guo, Liejin
  • Chemical Reviews, Vol. 110, Issue 11
  • DOI: 10.1021/cr1001645

Density-functional modelling of core-hole effects in electron energy-loss near-edge spectra
journal, February 2001

Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
journal, May 1995

  • Linsebigler, Amy L.; Lu, Guangquan.; Yates, John T.
  • Chemical Reviews, Vol. 95, Issue 3
  • DOI: 10.1021/cr00035a013

Lattice dynamics and dielectric properties of TiO 2 anatase: A first-principles study
journal, October 2002

Band Gap Narrowing of Titanium Oxide Semiconductors by Noncompensated Anion-Cation Codoping for Enhanced Visible-Light Photoactivity
journal, November 2009

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
journal, October 1991

  • O'Regan, Brian; Grätzel, Michael
  • Nature, Vol. 353, Issue 6346, p. 737-740
  • DOI: 10.1038/353737a0

Chemical Bonding and Fermi Level Pinning at Metal-Semiconductor Interfaces
journal, June 2000

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Model Studies in Catalysis
journal, January 2011

Electrically Induced Ferromagnetism at Room Temperature in Cobalt-Doped Titanium Dioxide
journal, May 2011

TiO2 photocatalysis and related surface phenomena
journal, December 2008

Ferromagnetism and structure of epitaxial Cr-doped anatase TiO 2 thin films
journal, April 2006

High mobility n ‐type charge carriers in large single crystals of anatase (TiO 2 )
journal, January 1994

  • Forro, L.; Chauvet, O.; Emin, D.
  • Journal of Applied Physics, Vol. 75, Issue 1
  • DOI: 10.1063/1.355801

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
journal, January 2004

Photochemical Reactivity of Titania Films on BaTiO 3 Substrates: Origin of Spatial Selectivity
journal, November 2010

  • Burbure, Nina V.; Salvador, Paul A.; Rohrer, Gregory S.
  • Chemistry of Materials, Vol. 22, Issue 21
  • DOI: 10.1021/cm1018025

Charge origin and localization at the n -type SrTiO 3 / LaAlO 3 interface
journal, November 2008

Band lineups and deformation potentials in the model-solid theory
journal, January 1989

Spin-polarized two-dimensional electron gas through electrostatic doping in LaAlO 3 / EuO heterostructures
journal, December 2010

Evolution of the band alignment at polar oxide interfaces
journal, October 2010

Structural characterization of TiO2 films grown on LaAlO3 and SrTiO3 substrates using reactive molecular beam epitaxy
journal, February 2008

Nanostructure of buried interface layers in TiO 2 anatase thin films grown on LaAlO 3 and SrTiO 3 substrates
journal, January 2012

  • Ciancio, Regina; Carlino, Elvio; Aruta, Carmela
  • Nanoscale, Vol. 4, Issue 1
  • DOI: 10.1039/c1nr11015b

Infrared reflectivity and lattice fundamentals in anatase TiO 2 s
journal, March 1997

Band alignment at the SiO 2 /HfO 2 interface: Group IIIA versus group IIIB metal dopants
journal, November 2011

Photocatalytic Activity of Bulk TiO 2 Anatase and Rutile Single Crystals Using Infrared Absorption Spectroscopy
journal, March 2011

Strain relaxation in single crystal SrTiO 3 grown on Si (001) by molecular beam epitaxy
journal, March 2012

  • Choi, Miri; Posadas, Agham; Dargis, Rytis
  • Journal of Applied Physics, Vol. 111, Issue 6
  • DOI: 10.1063/1.3695998

Core-hole effects on energy-loss near-edge structure
journal, February 2001

Preparation of nanosized TiO2/ZnO composite catalyst and its photocatalytic activity for degradation of methyl orange
journal, February 2008

The cubic to tetragonal phase transition in SrTiO3 single crystals near its surface under internal and external strains
journal, February 2010

  • Loetzsch, R.; Lübcke, A.; Uschmann, I.
  • Applied Physics Letters, Vol. 96, Issue 7
  • DOI: 10.1063/1.3324695

Implementation and performance of the frequency-dependent G W method within the PAW framework
journal, July 2006

Core-hole effects on the ELNES of absorption edges in SrTiO3
journal, September 2003

Structure and bonding at the atomic scale by scanning transmission electron microscopy
journal, April 2009