Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles
Abstract
The phosphide-based III-V semiconductors InP, GaP, and In0.5Ga0.5P are promising materials for solar panels in outer space and radioisotope batteries, for which lifetime is a major issue. In order to understand high radiation tolerance of these materials and improve it further, it is necessary to describe the early stages of radiation damage on fast time and short length scales. In particular, the influence of atomic ordering, as observed e.g. in In0.5Ga0.5P, on electronic stopping is unknown. We use real-time time-dependent density functional theory and the adiabatic local density approximation to simulate electronic stopping of protons in InP, GaP, and the CuAu-I ordered phase of In0.5Ga0.5P across a large kinetic energy range. These results are compared to SRIM and we investigate the dependence on the channel of the projectile through the target. We show that stopping can be enhanced or reduced in In0.5Ga0.5P and explain this using the electron-density distribution. By comparing Ehrenfest and Born-Oppenheimer molecular dynamics, we illustrate the 21 intricate dynamics of a proton on a channeling trajectory.
- Authors:
-
[1];
- Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Materials Science and Engineering
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); University of Illinois at Urbana-Champaign, Urbana, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1596258
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- European Physical Journal. B, Condensed Matter and Complex Systems
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 10; Journal ID: ISSN 1434-6028
- Publisher:
- Springer
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Lee, Cheng-Wei, and Schleife, André. Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles. United States: N. p., 2018.
Web. doi:10.1140/epjb/e2018-90204-8.
Lee, Cheng-Wei, & Schleife, André. Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles. United States. https://doi.org/10.1140/epjb/e2018-90204-8
Lee, Cheng-Wei, and Schleife, André. Wed .
"Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles". United States. https://doi.org/10.1140/epjb/e2018-90204-8. https://www.osti.gov/servlets/purl/1596258.
@article{osti_1596258,
title = {Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles},
author = {Lee, Cheng-Wei and Schleife, André},
abstractNote = {The phosphide-based III-V semiconductors InP, GaP, and In0.5Ga0.5P are promising materials for solar panels in outer space and radioisotope batteries, for which lifetime is a major issue. In order to understand high radiation tolerance of these materials and improve it further, it is necessary to describe the early stages of radiation damage on fast time and short length scales. In particular, the influence of atomic ordering, as observed e.g. in In0.5Ga0.5P, on electronic stopping is unknown. We use real-time time-dependent density functional theory and the adiabatic local density approximation to simulate electronic stopping of protons in InP, GaP, and the CuAu-I ordered phase of In0.5Ga0.5P across a large kinetic energy range. These results are compared to SRIM and we investigate the dependence on the channel of the projectile through the target. We show that stopping can be enhanced or reduced in In0.5Ga0.5P and explain this using the electron-density distribution. By comparing Ehrenfest and Born-Oppenheimer molecular dynamics, we illustrate the 21 intricate dynamics of a proton on a channeling trajectory.},
doi = {10.1140/epjb/e2018-90204-8},
journal = {European Physical Journal. B, Condensed Matter and Complex Systems},
number = 10,
volume = 91,
place = {United States},
year = {Wed Oct 03 00:00:00 EDT 2018},
month = {Wed Oct 03 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 13 works
Citation information provided by
Web of Science
Web of Science
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:
Energy bands of ternary alloy semiconductors: Coherent-potential-approximation calculations
journal, December 1983
- Bugajski, M.; Kontkiewicz, A. M.; Mariette, H.
- Physical Review B, Vol. 28, Issue 12
Channeling and related effects in the motion of charged particles through crystals
journal, January 1974
- Gemmell, Donald S.
- Reviews of Modern Physics, Vol. 46, Issue 1
Over 30% efficient InGaP/GaAs tandem solar cells
journal, January 1997
- Takamoto, Tatsuya; Ikeda, Eiji; Kurita, Hiroshi
- Applied Physics Letters, Vol. 70, Issue 3, p. 381-383
Superior radiation-resistant properties of InGaP/GaAs tandem solar cells
journal, March 1997
- Yamaguchi, Masafumi; Okuda, Takeshi; Taylor, Stephen J.
- Applied Physics Letters, Vol. 70, Issue 12
Ab Initio Calculations of the Anisotropic Dielectric Tensor of G a A s / A l A s Superlattices
journal, November 2002
- Botti, Silvana; Vast, Nathalie; Reining, Lucia
- Physical Review Letters, Vol. 89, Issue 21
Atomic Structure of Ordered InGaP Crystals Grown on (001)GaAs Substrates by Metalorganic Chemical Vapor Deposition
journal, November 1987
- Ueda, Osamu; Takikawa, Masahiko; Komeno, Junji
- Japanese Journal of Applied Physics, Vol. 26, Issue Part 2, No. 11
InGaP alpha voltaic batteries: Synthesis, modeling, and radiation tolerance
journal, January 2006
- Cress, Cory D.; Landi, Brian J.; Raffaelle, Ryne P.
- Journal of Applied Physics, Vol. 100, Issue 11
Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission
journal, March 2010
- Bai, X. M.; Voter, A. F.; Hoagland, R. G.
- Science, Vol. 327, Issue 5973
Zur Theorie des Durchgangs schneller Korpuskularstrahlen durch Materie
journal, January 1930
- Bethe, H.
- Annalen der Physik, Vol. 397, Issue 3
Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State
journal, January 2016
- Lim, A.; Foulkes, W. M. C.; Horsfield, A. P.
- Physical Review Letters, Vol. 116, Issue 4
Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP2, and InGaP2 in its chalcopyrite, CuPt and CuAu-I structures
journal, December 2013
- Seddiki, N.; Ouahrani, Tarik; Lasri, B.
- Materials Science in Semiconductor Processing, Vol. 16, Issue 6
Calculating electronic stopping power in materials from first principles
journal, July 2018
- Correa, Alfredo A.
- Computational Materials Science, Vol. 150
Radiation-resistant solar cells for space use
journal, April 2001
- Yamaguchi, M.
- Solar Energy Materials and Solar Cells, Vol. 68, Issue 1
Accurate atomistic first-principles calculations of electronic stopping
journal, January 2015
- Schleife, André; Kanai, Yosuke; Correa, Alfredo A.
- Physical Review B, Vol. 91, Issue 1
Electronic stopping power in a narrow band gap semiconductor from first principles
journal, March 2015
- Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel
- Physical Review B, Vol. 91, Issue 12
A comparative study of low energy radiation response of AlAs, GaAs and GaAs/AlAs superlattice and the damage effects on their electronic structures
journal, January 2018
- Jiang, M.; Xiao, H. Y.; Peng, S. M.
- Scientific Reports, Vol. 8, Issue 1
CuAu-Type Ordering Self-Formed by Growing GaP/InP Short-Period Superlattices on GaAs (011) Substrate
journal, December 1999
- Kim, Seong-Jin; Asahi, Hajime; Asami, Kumiko
- Japanese Journal of Applied Physics, Vol. 38, Issue Part 2, No. 12A
40% efficient metamorphic GaInP∕GaInAs∕Ge multijunction solar cells
journal, April 2007
- King, R. R.; Law, D. C.; Edmondson, K. M.
- Applied Physics Letters, Vol. 90, Issue 18
Radiation damage in InP single crystals and solar cells
journal, March 1984
- Yamaguchi, Masafumi; Uemura, Chikao; Yamamoto, Akio
- Journal of Applied Physics, Vol. 55, Issue 6
Statistics of the Recombinations of Holes and Electrons
journal, September 1952
- Shockley, W.; Read, W. T.
- Physical Review, Vol. 87, Issue 5
Optimally smooth norm-conserving pseudopotentials
journal, December 1985
- Vanderbilt, David
- Physical Review B, Vol. 32, Issue 12
Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers
journal, September 2014
- Schleife, Andre; Draeger, Erik W.; Anisimov, Victor M.
- Computing in Science & Engineering, Vol. 16, Issue 5
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
journal, December 2012
- Schleife, André; Draeger, Erik W.; Kanai, Yosuke
- The Journal of Chemical Physics, Vol. 137, Issue 22
Long-Range Order in
journal, January 1985
- Kuan, T. S.; Kuech, T. F.; Wang, W. I.
- Physical Review Letters, Vol. 54, Issue 3
The Compressibility of Media under Extreme Pressures
journal, September 1944
- Murnaghan, F. D.
- Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
Temperature dependence of the InP band gap from a photoluminescence study
journal, October 1991
- Pavesi, L.; Piazza, F.; Rudra, A.
- Physical Review B, Vol. 44, Issue 16
SRIM – The stopping and range of ions in matter (2010)
journal, June 2010
- Ziegler, James F.; Ziegler, M. D.; Biersack, J. P.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12
Chemical ordering in Ga x In 1− x P semiconductor alloy grown by metalorganic vapor phase epitaxy
journal, February 1988
- Bellon, P.; Chevalier, J. P.; Martin, G. P.
- Applied Physics Letters, Vol. 52, Issue 7
First-principles theory of the evolution of vibrational properties with long-range order in
journal, April 1998
- Ozoliņš, V.; Zunger, Alex
- Physical Review B, Vol. 57, Issue 16
A new mechanism for interstistitial migration
journal, January 1972
- Bourgoin, J. C.; Corbett, J. W.
- Physics Letters A, Vol. 38, Issue 2
Superlattice effects induced by atomic ordering on Ga x In 1 − x P Raman modes
journal, July 1996
- Hassine, A.; Sapriel, J.; Le Berre, P.
- Physical Review B, Vol. 54, Issue 4
Subthreshold radiation-induced processes in the bulk and on surfaces and interfaces of solids
journal, February 1998
- Itoh, Noriaki
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 135, Issue 1-4
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Band-Gap Energy Anomaly and Sublattice Ordering in GaInP and AlGaInP Grown by Metalorganic Vapor Phase Epitaxy
journal, November 1988
- Suzuki, Tohru; Gomyo, Akiko; Iijima, Sumio
- Japanese Journal of Applied Physics, Vol. 27, Issue Part 1, No. 11
Electronic band structure effects in the stopping of protons in copper
journal, October 2016
- Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.
- Physical Review B, Vol. 94, Issue 15
Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
journal, November 2007
- Nazarov, V. U.; Pitarke, J. M.; Takada, Y.
- Physical Review B, Vol. 76, Issue 20
Fast-particle energy loss to a layered electron gas
journal, June 1988
- Gumbs, Godfrey
- Physical Review B, Vol. 37, Issue 17
Ab initio and semiempirical dielectric response of superlattices
journal, July 2004
- Botti, Silvana; Vast, Nathalie; Reining, Lucia
- Physical Review B, Vol. 70, Issue 4
Interfacial damage in ion-irradiated GaAs/AlAs superlattices
journal, December 1993
- Klatt, J. L.; Averback, R. S.; Forbes, D. V.
- Physical Review B, Vol. 48, Issue 23
Optical properties of zinc-blende semiconductor alloys: Effects of epitaxial strain and atomic ordering
journal, May 1994
- Wei, Su-Huai; Zunger, Alex
- Physical Review B, Vol. 49, Issue 20
Radiation resistance of compound semiconductor solar cells
journal, August 1995
- Yamaguchi, Masafumi
- Journal of Applied Physics, Vol. 78, Issue 3
Density-Functional Theory for Time-Dependent Systems
journal, March 1984
- Runge, Erich; Gross, E. K. U.
- Physical Review Letters, Vol. 52, Issue 12
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage
journal, May 2012
- Correa, Alfredo A.; Kohanoff, Jorge; Artacho, Emilio
- Physical Review Letters, Vol. 108, Issue 21
Temperature Dependence of the Energy Gap in GaAs and GaP
journal, January 1969
- Panish, M. B.; Casey, H. C.
- Journal of Applied Physics, Vol. 40, Issue 1
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
Long-range channelling in low energy ion implantation into silicon
journal, November 1991
- Smith, Roger; Webb, Roger P.
- Philosophical Magazine Letters, Vol. 64, Issue 5
Atomic ordering in III/V semiconductor alloys
journal, July 1991
- Stringfellow, G. B.
- Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 9, Issue 4
Transport anisotropy in spontaneously ordered GaInP2 alloys
journal, May 1997
- Chernyak, Leonid; Osinsky, Andrei; Temkin, Henryk
- Applied Physics Letters, Vol. 70, Issue 18
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Energy loss of slow ions in a nonuniform electron gas
journal, June 2003
- Winter, H.; Juaristi, J. I.; Nagy, I.
- Physical Review B, Vol. 67, Issue 24
Role of surfaces and interfaces in ion-beam energy deposition processes in layered and nanolayered materials
journal, August 2012
- Cruz, Salvador A.
- Radiation Effects and Defects in Solids, Vol. 167, Issue 8
Electron-Hole Recombination in Germanium
journal, July 1952
- Hall, R. N.
- Physical Review, Vol. 87, Issue 2
High-radiation-resistant InGaP, InGaAsP, and InGaAs solar cells for multijuction solar cells
journal, October 2001
- Dharmarasu, Nethaji; Yamaguchi, Masafumi; Khan, Aurangzeb
- Applied Physics Letters, Vol. 79, Issue 15
Massively parallel first-principles simulation of electron dynamics in materials
journal, August 2017
- Draeger, Erik W.; Andrade, Xavier; Gunnels, John A.
- Journal of Parallel and Distributed Computing, Vol. 106
Electronic stopping power in a narrow band gap semiconductor from first principles
text, January 2015
- Ullah, R.; Corsetti, F.; Sánchez-Portal, D.
- Apollo - University of Cambridge Repository
Nonadiabatic forces in ion-solid interactions: the initial stages of radiation damage
text, January 2012
- Correa, Aa; Kohanoff, J.; Artacho, Emilio
- Apollo - University of Cambridge Repository
Accurate atomistic first-principles calculations of electronic stopping
text, January 2015
- André, Schleife,; Yosuke, Kanai,; Alfredo, Correa,
- The University of North Carolina at Chapel Hill University Libraries
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
text, January 2012
- Erik, Draeger,; André, Schleife,; Yosuke, Kanai,
- The University of North Carolina at Chapel Hill University Libraries
Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
text, January 2007
- Nazarov, V. U.; Pitarke, J. M.; Takada, Y.
- arXiv
Electronic stopping power in a narrow band gap semiconductor from first principles
text, January 2014
- Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel
- arXiv
Works referencing / citing this record:
Propagation of maximally localized Wannier functions in real-time TDDFT
journal, May 2019
- Yost, Dillon C.; Yao, Yi; Kanai, Yosuke
- The Journal of Chemical Physics, Vol. 150, Issue 19
Special issue in honor of Eberhard K.U. Gross for his 65th birthday
journal, November 2018
- Marques, Miguel A. L.; Nogueira, Fernando; Rubio, Angel
- The European Physical Journal B, Vol. 91, Issue 11
Propagation of maximally localized Wannier functions in real-time TDDFT
text, January 2019
- Yost, Dillon C.; Yao, Yi; Kanai, Yosuke
- arXiv
Anisotropy of electronic stopping power in graphite
text, January 2019
- Halliday, Jessica; Artacho, Emilio
- arXiv