skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Accurate band alignment at the amorphous Al 2 O 3 /p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory

Abstract

Here, we have investigated the band alignment at the interface of amorphous aluminum oxide (am-Al2O3) grown by atomic layer deposition on p-Ge(100) and the effects of postgrowth annealing using hard x-ray photoelectron spectroscopy and density function theory (DFT). Accurate determination of the valence-band offsets was obtained by comparing the experimentally measured valence bands with DFT-calculated densities of states. The am-Al2O3 density of states calculated from a weighted ensemble of crystalline Al2O3 structures gives excellent agreement with experiment, sufficiently capturing the nonlinear shape of the valence-band edge. We report a valence-band offset of 2.60 ± 0.1 eV for am-Al2O3/p-Ge, which is reduced by 0.20 eV upon annealing as interfacial GeOx is formed.

Authors:
 [1];  [1];  [2];  [3];  [1];  [3]
+ Show Author Affiliations
  1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  2. Synchrotron SOLEIL, Gif-sur-Yvette (France)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1487253
Alternate Identifier(s):
OSTI ID: 1484065
Report Number(s):
BNL-209755-2018-JAAM
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 11; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
47 OTHER INSTRUMENTATION

Citation Formats

Quackenbush, Nicholas F., Cockayne, Eric, Ablett, James M., Siddons, D. Peter, Woicik, Joseph C., and Rumaiz, Abdul K. Accurate band alignment at the amorphous Al2O3 /p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.114605.
Copy to clipboard
Quackenbush, Nicholas F., Cockayne, Eric, Ablett, James M., Siddons, D. Peter, Woicik, Joseph C., & Rumaiz, Abdul K. Accurate band alignment at the amorphous Al2O3 /p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory. United States. doi:10.1103/PhysRevMaterials.2.114605.
Copy to clipboard
Quackenbush, Nicholas F., Cockayne, Eric, Ablett, James M., Siddons, D. Peter, Woicik, Joseph C., and Rumaiz, Abdul K. Fri . "Accurate band alignment at the amorphous Al2O3 /p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory". United States. doi:10.1103/PhysRevMaterials.2.114605. https://www.osti.gov/servlets/purl/1487253.
Copy to clipboard
@article{osti_1487253,
title = {Accurate band alignment at the amorphous Al2O3 /p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory},
author = {Quackenbush, Nicholas F. and Cockayne, Eric and Ablett, James M. and Siddons, D. Peter and Woicik, Joseph C. and Rumaiz, Abdul K.},
abstractNote = {Here, we have investigated the band alignment at the interface of amorphous aluminum oxide (am-Al2O3) grown by atomic layer deposition on p-Ge(100) and the effects of postgrowth annealing using hard x-ray photoelectron spectroscopy and density function theory (DFT). Accurate determination of the valence-band offsets was obtained by comparing the experimentally measured valence bands with DFT-calculated densities of states. The am-Al2O3 density of states calculated from a weighted ensemble of crystalline Al2O3 structures gives excellent agreement with experiment, sufficiently capturing the nonlinear shape of the valence-band edge. We report a valence-band offset of 2.60 ± 0.1 eV for am-Al2O3/p-Ge, which is reduced by 0.20 eV upon annealing as interfacial GeOx is formed.},
doi = {10.1103/PhysRevMaterials.2.114605},
journal = {Physical Review Materials},
number = 11,
volume = 2,
place = {United States},
year = {2018},
month = {11}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI:  10.1103/PhysRevMaterials.2.114605
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Band Offset Enhancement of a-Al 2 O 3 /Tensile-Ge for High Mobility Nanoscale pMOS Devices
journal, September 2017

Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways
journal, June 2016

Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen
journal, June 2014

  • Sallis, S.; Butler, K. T.; Quackenbush, N. F.
  • Applied Physics Letters, Vol. 104, Issue 23
  • DOI: 10.1063/1.4883257

Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
journal, August 2005

  • Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin
  • The Journal of Chemical Physics, Vol. 123, Issue 6
  • DOI: 10.1063/1.1904565

Projector augmented-wave method
journal, December 1994

The future of high-K on pure germanium and its importance for Ge CMOS
journal, February 2005

  • Meuris, M.; Delabie, A.; Van Elshocht, S.
  • Materials Science in Semiconductor Processing, Vol. 8, Issue 1-3
  • DOI: 10.1016/j.mssp.2004.09.124

First principles prediction of amorphous phases using evolutionary algorithms
journal, July 2016

  • Nahas, Suhas; Gaur, Anshu; Bhowmick, Somnath
  • The Journal of Chemical Physics, Vol. 145, Issue 1
  • DOI: 10.1063/1.4955105

Precise Determination of the Valence-Band Edge in X-Ray Photoemission Spectra: Application to Measurement of Semiconductor Interface Potentials
journal, June 1980

Deep subgap feature in amorphous indium gallium zinc oxide: Evidence against reduced indium: Deep subgap feature in amorphous indium gallium zinc oxide
journal, January 2015

  • Sallis, Shawn; Quackenbush, Nicholas F.; Williams, Deborah S.
  • physica status solidi (a), Vol. 212, Issue 7
  • DOI: 10.1002/pssa.201431806

Band Gap Dependence on Cation Disorder in ZnSnN 2 Solar Absorber
journal, October 2015

  • Veal, Tim D.; Feldberg, Nathaniel; Quackenbush, Nicholas F.
  • Advanced Energy Materials, Vol. 5, Issue 24
  • DOI: 10.1002/aenm.201501462

Room-temperature fabrication of transparent flexible thin-film transistors using amorphous oxide semiconductors
journal, November 2004

  • Nomura, Kenji; Ohta, Hiromichi; Takagi, Akihiro
  • Nature, Vol. 432, Issue 7016, p. 488-492
  • DOI: 10.1038/nature03090

Hybridization and Bond-Orbital Components in Site-Specific X-Ray Photoelectron Spectra of Rutile T i O 2
journal, July 2002

Influence of Al 2 O 3 crystallization on band offsets at interfaces with Si and TiN x
journal, August 2011

  • Afanas'ev, V. V.; Houssa, M.; Stesmans, A.
  • Applied Physics Letters, Vol. 99, Issue 7
  • DOI: 10.1063/1.3623439

Process driven oxygen redistribution and control in Si 0.7 Ge 0.3 /HfO 2 /TaN gate stack film systems
journal, October 2011

  • Lysaght, Patrick S.; Woicik, Joseph C.; Huang, Jeff
  • Journal of Applied Physics, Vol. 110, Issue 8
  • DOI: 10.1063/1.3651519

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

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Band offsets of wide-band-gap oxides and implications for future electronic devices
journal, January 2000

  • Robertson, John
  • Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 18, Issue 3
  • DOI: 10.1116/1.591472

Metastable Alumina Polymorphs: Crystal Structures and Transition Sequences
journal, August 1998

Soft x-ray photoemission study of the thermal stability of the Al 2 O 3 /Ge (100) interface as a function of surface preparation
journal, August 2013

  • Chellappan, Rajesh Kumar; Rao Gajula, Durga; McNeill, David
  • Journal of Applied Physics, Vol. 114, Issue 8
  • DOI: 10.1063/1.4819214

Silicon dioxide and the chalcogenide semiconductors; similarities and differences
journal, July 1977

Effect of hafnium germanate formation on the interface of HfO2/germanium metal oxide semiconductor devices
journal, April 2006

  • Van Elshocht, S.; Caymax, M.; Conard, T.
  • Applied Physics Letters, Vol. 88, Issue 14
  • DOI: 10.1063/1.2192576

Structural and band alignment properties of Al 2 O 3 on epitaxial Ge grown on (100), (110), and (111)A GaAs substrates by molecular beam epitaxy
journal, April 2013

  • Hudait, M. K.; Zhu, Y.; Maurya, D.
  • Journal of Applied Physics, Vol. 113, Issue 13
  • DOI: 10.1063/1.4799367

Multi-element germanium detectors for synchrotron applications
journal, April 2018

Hard X-ray photoelectron spectroscopy on the GALAXIES beamline at the SOLEIL synchrotron
journal, October 2013

Surface chemistry of atomic layer deposition: A case study for the trimethylaluminum/water process
journal, June 2005

  • Puurunen, Riikka L.
  • Journal of Applied Physics, Vol. 97, Issue 12, Article No. 121301
  • DOI: 10.1063/1.1940727

Effect of vacancy-type oxygen deficiency on electronic structure in amorphous alumina
journal, January 2011

  • Momida, Hiroyoshi; Nigo, Seisuke; Kido, Giyuu
  • Applied Physics Letters, Vol. 98, Issue 4
  • DOI: 10.1063/1.3548549

Ultrathin ALD-Al 2 O 3 layers for Ge(001) gate stacks: Local composition evolution and dielectric properties
journal, November 2011

  • Swaminathan, Shankar; Sun, Yun; Pianetta, Piero
  • Journal of Applied Physics, Vol. 110, Issue 9
  • DOI: 10.1063/1.3647761

Band alignment and chemical bonding at the GaAs/Al 2 O 3 interface: A hybrid functional study
journal, November 2015

  • Colleoni, Davide; Miceli, Giacomo; Pasquarello, Alfredo
  • Applied Physics Letters, Vol. 107, Issue 21
  • DOI: 10.1063/1.4936240

Subgap states in transparent amorphous oxide semiconductor, In–Ga–Zn–O, observed by bulk sensitive x-ray photoelectron spectroscopy
journal, May 2008

  • Nomura, Kenji; Kamiya, Toshio; Yanagi, Hiroshi
  • Applied Physics Letters, Vol. 92, Issue 20
  • DOI: 10.1063/1.2927306

Layer-resolved band bending at the n − SrTi O 3 ( 001 ) / p − Ge ( 001 ) interface
journal, September 2018

Dependence of electrostatic potential distribution of Al2O3/Ge structure on Al2O3 thickness
journal, September 2016

The GALAXIES beamline at the SOLEIL synchrotron: inelastic X-ray scattering and photoelectron spectroscopy in the hard X-ray range
journal, January 2015

  • Rueff, J. -P.; Ablett, J. M.; Céolin, D.
  • Journal of Synchrotron Radiation, Vol. 22, Issue 1
  • DOI: 10.1107/S160057751402102X

Accurate and efficient band-offset calculations from density functional theory
journal, August 2018

Semiconductor core-level to valence-band maximum binding-energy differences: Precise determination by x-ray photoelectron spectroscopy
journal, August 1983

Annealing dependence of diamond-metal Schottky barrier heights probed by hard x-ray photoelectron spectroscopy
journal, May 2012

  • Gaowei, M.; Muller, E. M.; Rumaiz, A. K.
  • Applied Physics Letters, Vol. 100, Issue 20
  • DOI: 10.1063/1.4718028

Structural, elastic, vibrational and electronic properties of amorphous Al 2 O 3 from ab initio calculations
journal, November 2011

Photoemission study of energy-band alignments and gap-state density distributions for high-k gate dielectrics
journal, January 2001

  • Miyazaki, Seiichi
  • Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 19, Issue 6
  • DOI: 10.1116/1.1418405

Prospects for charge sensitive amplifiers in scaled CMOS
journal, March 2002

  • O’Connor, Paul; De Geronimo, Gianluigi
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 480, Issue 2-3
  • DOI: 10.1016/S0168-9002(01)01212-8

Theoretical study on dielectric response of amorphous alumina
journal, February 2006

A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials
journal, November 2013

A Monolithic Segmented Germanium Detector with Highly Integrated Readout
journal, December 2014

  • Rumaiz, Abdul K.; Krings, T.; Siddons, D. P.
  • IEEE Transactions on Nuclear Science, Vol. 61, Issue 6
  • DOI: 10.1109/TNS.2014.2365358

Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides
journal, November 2009

  • Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai
  • Chemistry of Materials, Vol. 21, Issue 21
  • DOI: 10.1021/cm9020113
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: