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Title: Theoretical modeling of charge trapping in crystalline and amorphous Al 2 O 3

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Published Article
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Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Name: Journal of Physics. Condensed Matter Journal Volume: 29 Journal Issue: 31; Journal ID: ISSN 0953-8984
IOP Publishing
Country of Publication:
United Kingdom

Citation Formats

Dicks, Oliver A., and Shluger, Alexander L. Theoretical modeling of charge trapping in crystalline and amorphous Al 2 O 3. United Kingdom: N. p., 2017. Web. doi:10.1088/1361-648X/aa7767.
Dicks, Oliver A., & Shluger, Alexander L. Theoretical modeling of charge trapping in crystalline and amorphous Al 2 O 3. United Kingdom. doi:10.1088/1361-648X/aa7767.
Dicks, Oliver A., and Shluger, Alexander L. Thu . "Theoretical modeling of charge trapping in crystalline and amorphous Al 2 O 3". United Kingdom. doi:10.1088/1361-648X/aa7767.
title = {Theoretical modeling of charge trapping in crystalline and amorphous Al 2 O 3},
author = {Dicks, Oliver A. and Shluger, Alexander L.},
abstractNote = {},
doi = {10.1088/1361-648X/aa7767},
journal = {Journal of Physics. Condensed Matter},
number = 31,
volume = 29,
place = {United Kingdom},
year = {2017},
month = {7}

Journal Article:
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DOI: 10.1088/1361-648X/aa7767

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Cited by: 8 works
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Works referenced in this record:

Unravelling Small-Polaron Transport in Metal Oxide Photoelectrodes
journal, January 2016

  • Rettie, Alexander J. E.; Chemelewski, William D.; Emin, David
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 3
  • DOI: 10.1021/acs.jpclett.5b02143

Molecular dynamics study of structural properties of amorphous Al 2 O 3
journal, February 2002

Structure of Amorphous Aluminum Oxide
journal, August 2009

Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO 2
journal, October 2007

Ab initio study of the migration of small polarons in olivine Li x FePO 4 and their association with lithium ions and vacancies
journal, March 2006

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
journal, May 2013

  • Karolewski, Andreas; Kronik, Leeor; Kümmel, Stephan
  • The Journal of Chemical Physics, Vol. 138, Issue 20
  • DOI: 10.1063/1.4807325

Lateral amorphous selenium metal-insulator-semiconductor-insulator-metal photodetectors using ultrathin dielectric blocking layers for dark current suppression
journal, December 2016

  • Chang, Cheng-Yi; Pan, Fu-Ming; Lin, Jian-Siang
  • Journal of Applied Physics, Vol. 120, Issue 23
  • DOI: 10.1063/1.4972029

Atomistic Structure of Band-Tail States in Amorphous Silicon
journal, March 1998

Low-Temperature Al2O3 Atomic Layer Deposition
journal, February 2004

  • Groner, M. D.; Fabreguette, F. H.; Elam, J. W.
  • Chemistry of Materials, Vol. 16, Issue 4, p. 639-645
  • DOI: 10.1021/cm0304546

Energy-band parameters of atomic-layer-deposition Al2O3∕InGaAs heterostructure
journal, July 2006

  • Huang, M. L.; Chang, Y. C.; Chang, C. H.
  • Applied Physics Letters, Vol. 89, Issue 1
  • DOI: 10.1063/1.2218826

Localized defect states and charge trapping in atomic layer deposited-Al 2 O 3 films
journal, January 2017

  • Henkel, Karsten; Kot, Malgorzata; Schmeißer, Dieter
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 35, Issue 1
  • DOI: 10.1116/1.4971991

Approximate bandstructures of semiconductor alloys from tight-binding supercell calculations
journal, January 2007

  • Boykin, Timothy B.; Kharche, Neerav; Klimeck, Gerhard
  • Journal of Physics: Condensed Matter, Vol. 19, Issue 3
  • DOI: 10.1088/0953-8984/19/3/036203

Simultaneous structure and size–strain refinement by the Rietveld method
journal, August 1990

Determination of interface energy band diagram between (100)Si and mixed Al–Hf oxides using internal electron photoemission
journal, January 2003

  • Afanas’ev, V. V.; Stesmans, A.; Tsai, W.
  • Applied Physics Letters, Vol. 82, Issue 2
  • DOI: 10.1063/1.1532550

Structure and spectroscopic properties of trapped holes in silica
journal, April 2007

Deviations from piecewise linearity in the solid-state limit with approximate density functionals
journal, January 2015

  • Vlček, Vojtěch; Eisenberg, Helen R.; Steinle-Neumann, Gerd
  • The Journal of Chemical Physics, Vol. 142, Issue 3
  • DOI: 10.1063/1.4905236

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Structure of amorphous Al2O3
journal, June 1997

Deep electron and hole polarons and bipolarons in amorphous oxide
journal, July 2016

Molecular dynamics study of xenon on an amorphous Al2O3 surface
journal, September 2014

  • Bläckberg, L.; Metsanurk, E.; Tamm, A.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 759
  • DOI: 10.1016/j.nima.2014.03.044

Band offsets of atomic-layer-deposited Al2O3 on GaAs and the effects of surface treatment
journal, August 2008

  • Nguyen, N. V.; Kirillov, Oleg A.; Jiang, W.
  • Applied Physics Letters, Vol. 93, Issue 8
  • DOI: 10.1063/1.2976676

Critical exponents for Anderson localization
journal, December 1990

  • Chang, T. ‐M.; Bauer, J. D.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 93, Issue 12
  • DOI: 10.1063/1.459237

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982

Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange
journal, December 2000

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

  • VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
  • Computer Physics Communications, Vol. 167, Issue 2
  • DOI: 10.1016/j.cpc.2004.12.014

Electron Nuclear Double Resonance of the Trapped Hole Center in α-Al2O3:Mg2+
journal, April 1985

  • Duvarney, R. C.; Niklas, J. R.; Spaeth, J. -M.
  • physica status solidi (b), Vol. 128, Issue 2
  • DOI: 10.1002/pssb.2221280233

The physical origin of dispersion in accumulation in InGaAs based metal oxide semiconductor gate stacks
journal, May 2015

  • Krylov, Igor; Ritter, Dan; Eizenberg, Moshe
  • Journal of Applied Physics, Vol. 117, Issue 17
  • DOI: 10.1063/1.4919600

Electron and hole mobility edges in polyethylene from material simulations
journal, October 2014

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
journal, August 2009

Theory of the structure of the self-trapped exciton in quartz
journal, August 1990

  • Fisher, A. J.; Hayes, W.; Stoneham, A. M.
  • Journal of Physics: Condensed Matter, Vol. 2, Issue 32
  • DOI: 10.1088/0953-8984/2/32/001

Efficacy of the DFT +  U formalism for modeling hole polarons in perovskite oxides
journal, July 2014

Young’s modulus and density measurements of thin atomic layer deposited films using resonant nanomechanics
journal, August 2010

  • Ilic, B.; Krylov, S.; Craighead, H. G.
  • Journal of Applied Physics, Vol. 108, Issue 4
  • DOI: 10.1063/1.3474987

Density functional theory study of self-trapped holes in disordered SiO 2
journal, July 2009

  • Farnesi Camellone, Matteo; Kühne, Thomas D.; Passerone, Daniele
  • Physical Review B, Vol. 80, Issue 3
  • DOI: 10.1103/PhysRevB.80.033203

Quantum-chemical simulations of free and bound hole polarons in corundum crystal
journal, January 1997

Theoretical simulation of localized holes in MgO
journal, June 1992

  • Shluger, A. L.; Heifets, E. N.; Gale, J. D.
  • Journal of Physics: Condensed Matter, Vol. 4, Issue 26
  • DOI: 10.1088/0953-8984/4/26/005

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets
journal, October 2009

  • Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 11
  • DOI: 10.1021/ct900494g

Electronic Band Structure of Al2O3, with Comparison to Alon and AIN
journal, March 1990

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal, September 2007

  • VandeVondele, Joost; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2770708

Intrinsic electron traps in atomic-layer deposited HfO 2 insulators
journal, May 2016

  • Cerbu, F.; Madia, O.; Andreev, D. V.
  • Applied Physics Letters, Vol. 108, Issue 22
  • DOI: 10.1063/1.4952718

Theory of indirect hyperfine interactions of oxygen-aluminum defects in ionic crystals
journal, March 1985

The mobility edge since 1967
journal, July 1987

An efficient method to generate amorphous structures based on local geometry
journal, December 2014

Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization
journal, May 2007

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Challenges for Density Functional Theory
journal, December 2011

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200107z

Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxides
journal, February 2012

Titania/alumina bilayer gate insulators for InGaAs metal-oxide-semiconductor devices
journal, December 2011

  • Ahn, Jaesoo; Geppert, Irina; Gunji, Marika
  • Applied Physics Letters, Vol. 99, Issue 23
  • DOI: 10.1063/1.3662966

Applying Complementary Trap Characterization Technique to Crystalline $\gamma$-Phase-$\hbox{Al}_{2} \hbox{O}_{3}$ for Improved Understanding of Nonvolatile Memory Operation and Reliability
journal, November 2010

  • Zahid, Mohammed B.; Aguado, Daniel Ruiz; Degraeve, R.
  • IEEE Transactions on Electron Devices, Vol. 57, Issue 11
  • DOI: 10.1109/TED.2010.2071071

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
journal, March 2009

  • Perdew, John P.; Ruzsinszky, Adrienn; Constantin, Lucian A.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct800531s

Effect of Alumina Buffers on the Stability of Top-Gate Amorphous InGaZnO Thin-Film Transistors on Flexible Substrates
journal, September 2015

  • Ok, Kyung-Chul; Oh, Saeroonter; Jeong, Hyun-Jun
  • IEEE Electron Device Letters, Vol. 36, Issue 9
  • DOI: 10.1109/LED.2015.2461003

Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties
journal, June 2014

  • Autschbach, Jochen; Srebro, Monika
  • Accounts of Chemical Research, Vol. 47, Issue 8
  • DOI: 10.1021/ar500171t

Electron spin resonance studies of holes trapped at Mg2+, Li+ and cation vacancies in Al2O3.
journal, November 1971

Hole Trapping at Al impurities in Silica: A Challenge for Density Functional Theories
journal, March 2001

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
journal, July 2010

  • Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct1002225

Point defects in α Al 2 O 3 : Mg studied by electrical conductivity, optical absorption, and ESR
journal, March 1983

Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method
journal, July 2005

  • Iannuzzi, Marcella; Chassaing, Thomas; Wallman, Thomas
  • CHIMIA International Journal for Chemistry, Vol. 59, Issue 7
  • DOI: 10.2533/000942905777676164

Two-Dimensional Polaronic Behavior in the Binary Oxides m HfO 2 and m ZrO 2
journal, March 2012

Optical transitions of the H centers in alkali halides
journal, August 1995

Quantum-chemical simulation of impurity-induced trapping of a hole: (Li) 0 centre in MgO
journal, August 1986

  • Shluger, A. L.; Kotomin, E. A.; Kantorovich, L. N.
  • Journal of Physics C: Solid State Physics, Vol. 19, Issue 22
  • DOI: 10.1088/0022-3719/19/22/007

Structure and ESR properties of self-trapped holes in pure silica from first-principles density functional calculations
journal, August 2007

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M 2 O 3 ( M = Al , Ga , In )
journal, November 2015

Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO 3
journal, August 2016

Nature of intrinsic and extrinsic electron trapping in SiO 2
journal, March 2014

  • El-Sayed, Al-Moatasem; Watkins, Matthew B.; Afanas'ev, Valery V.
  • Physical Review B, Vol. 89, Issue 12
  • DOI: 10.1103/PhysRevB.89.125201

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

  • Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct2009363

Band-tail states and the localized-to-extended transition in amorphous diamond
journal, October 1996

Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals
journal, January 2003