Neutral and charged oxygen vacancies induce two-dimensional electron gas near SiO2/BaTiO3 interfaces

Journal of Physical Chemistry Letters

Volumn 4, Issue 2, 2013, Pages 333-337

  Kimmel, Anna V ^a,b   Íñiguez, Jorge ^c   Cain, Markys G ^b   Sushko, Peter V ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b NATIONAL PHYSICAL LABORATORY   (United Kingdom)

^c UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

Catalysis; Interfaces; Porous Materials; Surfaces

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ATOMISTIC MODELS; BATIO; CHARGED OXYGEN VACANCIES; COATED NANOPARTICLES; DIELECTRIC RESPONSE; NEGATIVE CHARGE; POLAR INTERFACE; POLAR REGIONS; TIO;

BARIUM COMPOUNDS; CATALYSIS; CRYSTAL ATOMIC STRUCTURE; ELECTRON GAS; ELECTRONIC PROPERTIES; MOLECULAR DYNAMICS; OXYGEN VACANCIES; POROUS MATERIALS; SILICON; SURFACES; TITANIUM DIOXIDE;

INTERFACES (MATERIALS);

EID: 84872722468     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301948k     Document Type: Article

References (35)

1. Nakhmanson, S. M.; Rabe, K. M.; Vanderbilt, D. Predicting Polarization Enhancement in Multicomponent Ferroelectric Superlattices Phys. Rev. B 2006, 73, 060101(1)-060101(4)
2. 3 Superlattices Appl. Phys. Lett. 2009, 94, 232904(1)-232904(3)
3. 3 Superlattice Phys. Rev. Lett. 2012, 109, 157003(1)-157003(5)
4. Piquini, P.; Graf, P.; Zunger, A. Band-Gap Design of Quaternary (In,Ga)(As,Sb) Semiconductors via the Inverse-Band-Structure Approach Phys. Rev. Lett. 2008, 100, 186403(1)-186403(4)
5. 3 Heterointerface Nature 2004, 427, 423-426
6. 3(001) Heterojunction Surf. Sci. Rep. 2010, 65, 317-352
7. Bristowe, N. C.; Littlewood, P. B.; Artacho, E. Surface Defects and Conduction in Polar Oxide Heterostructures Phys. Rev. B 2011, 83, 205405(1)-205405(6)
8. 3 Interfaces from First Principles Adv. Mater. 2010, 22, 2881-99
9. 3 Interface J. Phys. Chem. C 2012, 116 (47) 24993-24998
10. 2/Si Interface Microelectron. Eng. 2007, 84, 2412-2415
11. Hosono, H. Ionic Amorphous Oxide Semiconductors: Material Design, Carrier Transport, and Device Application J. Non-Cryst. Solids 2006, 352, 851-858
12. - Science 2011, 333, 71-74
13. 3 Supercapacitors Appl. Phys. Lett. 2009, 94, 072903(1)-072903(3)
14. Ramirez, A. P.; Subramanian, M. A.; Gardel, M.; Blumberg, G.; Li, D.; Vogt, T.; Shapiro, S. M. Giant Dielectric Constant Response in a Copper-Titanate Solid State Commun. 2000, 115, 217-220
15. Homes, C. C.; Vogt, T.; Shapiro, S. M.; Wakimoto, S.; Ramirez, A. P. Optical Response of High-Dielectric-Constant Perovskite-Related Oxide Science 2001, 293, 673-676
16. 12 Phys. Rev. B 2004, 70, 2-5
17. 4 Nature 2005, 436, 1136-1138
18. Lin, Y.; Wang, J.; Jiang, L.; Chen, Y.; Nan, C.-W. High Permittivity Li and Al Doped NiO Ceramics Appl. Phys. Lett. 2004, 85, 5664(1)-5664(3)
19. 3 Composites with Excellent Dielectric Properties Appl. Phys. Lett. 2008, 92, 022911(1)-022911(3)
20. 3/Silica Composite Ceramics J. Am. Ceram. Soc. 2010, 93, 865-874
21. 3 J. Electroceram. 2001, 6, 219-232
22. Szymanski, M. A.; Shluger, A. L.; Stoneham, A. M. Role of Disorder in Incorporation Energies of Oxygen Atoms in Amorphous Silica Phys. Rev. B 2001, 63, 224207(1)-224207(9)
23. 2 Phys. Rev. Lett. 2002, 88, 055508(1)-055508(4)
24. Artemenko, A.; Elissalde, C.; Chung, U.-C.; Estourneàs, C.; Mornet, S.; Bykov, I.; Maglione, M. Linking Hopping Conductivity to Giant Dielectric Permittivity in Oxides Appl. Phys. Lett. 2010, 97, 132901(1)-132901(3)
25. Foster, M. C.; Arbogast, D. J.; Nielson, R. M.; Photinos, P.; Abrahams, S. C. Fresnoite: A New Ferroelectric Mineral J. Appl. Phys. 1999, 85, 2299-2303
26. Kimmel, A. V.; Weaver, P. M.; Cain, M. G.; Sushko, P. V. Defect-Mediated Lattice Relaxation and Domain Stability in Ferroelectric Oxides Phys. Rev. Lett. 2012, 109, 117601(1)-117601(5)
27. Erhart, P.; Albe, K. Thermodynamics of Mono- and Di-vacancies in Barium Titanate J. Appl. Phys. 2007, 102, 084111(1)-084111(8)
28. Martin-Samos, L.; Limoge, Y.; Richard, N.; Crocombette, J. P.; Roma, G.; Anglada, E.; Artacho, E. Oxygen Neutral Defects in Silica: Origin of the Distribution of the Formation Energies Europhys. Lett. 2004, 66, 680-686
29. Sulimov, V. B.; Sushko, P. V.; Edwards, A. H.; Shluger, A. L.; Stoneham, A. M. Asymmetry and Long-Range Character of Lattice Deformation by Neutral Oxygen Vacancy in α-Quartz Phys. Rev. B 2002, 66, 024108(1)-024108(14)
30. Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. The SIESTA Method for Ab Initio Order-N Materials Simulation J. Phys.: Condens. Matter 2002, 14, 2745-2779
31. Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
32. Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. A.; Zhou, X.; Burke, K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Phys. Rev. Lett. 2008, 100, 136406(1)-136406(4)
33. Junquera, J.; Paz, Ó.; Sánchez-Portal, D.; Artacho, E. Numerical Atomic Orbitals for Linear-Scaling Calculations Phys. Rev. B 2001, 64, 235111(1)-235111(9)
34. Sushko, P. V; Mukhopadhyay, S.; Mysovsky, A. S.; Sulimov, V. B.; Taga, A.; Shluger, A. L. Structure and Properties of Defects in Amorphous Silica: New Insights from Embedded Cluster Calculations J. Phys.: Condens. Matter 2005, 17, S2115-S2140
35. Catlow, C. R. A.; Mackrodt, W. C. Computer Simulation of Solids (Lecture Notes in Physics 166). Springer-Verlag: Berlin/Heidelberg/New York, 1983; Vol. 18, pp 1432-1432.