Accurate band alignment at the amorphous /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:
-
- National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
- Synchrotron SOLEIL, Gif-sur-Yvette (France)
- 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)
- 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.
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. https://doi.org/10.1103/PhysRevMaterials.2.114605
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. https://doi.org/10.1103/PhysRevMaterials.2.114605. https://www.osti.gov/servlets/purl/1487253.
@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}
}
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
- Clavel, Michael B.; Hudait, Mantu K.
- IEEE Electron Device Letters, Vol. 38, Issue 9
Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways
journal, June 2016
- Wahila, Matthew J.; Butler, Keith T.; Lebens-Higgins, Zachary W.
- Chemistry of Materials, Vol. 28, Issue 13
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
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
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
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
Precise Determination of the Valence-Band Edge in X-Ray Photoemission Spectra: Application to Measurement of Semiconductor Interface Potentials
journal, June 1980
- Kraut, E. A.; Grant, R. W.; Waldrop, J. R.
- Physical Review Letters, Vol. 44, Issue 24
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
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
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
Hybridization and Bond-Orbital Components in Site-Specific X-Ray Photoelectron Spectra of Rutile
journal, July 2002
- Woicik, J. C.; Nelson, E. J.; Kronik, Leeor
- Physical Review Letters, Vol. 89, Issue 7
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
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
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
Metastable Alumina Polymorphs: Crystal Structures and Transition Sequences
journal, August 1998
- Levin, Igor; Brandon, David
- Journal of the American Ceramic Society, Vol. 81, Issue 8
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
Silicon dioxide and the chalcogenide semiconductors; similarities and differences
journal, July 1977
- Mott, N. F.
- Advances in Physics, Vol. 26, Issue 4
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
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
Multi-element germanium detectors for synchrotron applications
journal, April 2018
- Rumaiz, A. K.; Kuczewski, A. J.; Mead, J.
- Journal of Instrumentation, Vol. 13, Issue 04
Hard X-ray photoelectron spectroscopy on the GALAXIES beamline at the SOLEIL synchrotron
journal, October 2013
- Céolin, D.; Ablett, J. M.; Prieur, D.
- Journal of Electron Spectroscopy and Related Phenomena, Vol. 190
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
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
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
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
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
Layer-resolved band bending at the interface
journal, September 2018
- Du, Y.; Sushko, P. V.; Spurgeon, S. R.
- Physical Review Materials, Vol. 2, Issue 9
Dependence of electrostatic potential distribution of Al2O3/Ge structure on Al2O3 thickness
journal, September 2016
- Wang, Xiaolei; Xiang, Jinjuan; Wang, Wenwu
- Surface Science, Vol. 651
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
Accurate and efficient band-offset calculations from density functional theory
journal, August 2018
- Weston, L.; Tailor, H.; Krishnaswamy, K.
- Computational Materials Science, Vol. 151
Semiconductor core-level to valence-band maximum binding-energy differences: Precise determination by x-ray photoelectron spectroscopy
journal, August 1983
- Kraut, E. A.; Grant, R. W.; Waldrop, J. R.
- Physical Review B, Vol. 28, Issue 4
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
Structural, elastic, vibrational and electronic properties of amorphous Al 2 O 3 from ab initio calculations
journal, November 2011
- Davis, Sergio; Gutiérrez, Gonzalo
- Journal of Physics: Condensed Matter, Vol. 23, Issue 49
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
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
Theoretical study on dielectric response of amorphous alumina
journal, February 2006
- Momida, Hiroyoshi; Hamada, Tomoyuki; Takagi, Yoshiteru
- Physical Review B, Vol. 73, Issue 5
A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials
journal, November 2013
- Tipton, William W.; Hennig, Richard G.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 49
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
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