Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles

Lee, Cheng-Wei; Schleife, André

doi:10.1140/epjb/e2018-90204-8

Title: Electronic stopping and proton dynamics in InP, GaP, and In_0.5Ga_0.5P from first principles

Journal Article · Wed Oct 03 00:00:00 EDT 2018 · European Physical Journal. B, Condensed Matter and Complex Systems

DOI:https://doi.org/10.1140/epjb/e2018-90204-8· OSTI ID:1596258

^[1]; Schleife, André ^[1]

Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Materials Science and Engineering

The phosphide-based III-V semiconductors InP, GaP, and In_0.5Ga_0.5P 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 In_0.5Ga_0.5P, 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 In_0.5Ga_0.5P 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 In_0.5Ga_0.5P 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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); University of Illinois at Urbana-Champaign, Urbana, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1596258

Journal Information:: European Physical Journal. B, Condensed Matter and Complex Systems, Vol. 91, Issue 10; ISSN 1434-6028

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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References (61)

Energy bands of ternary alloy semiconductors: Coherent-potential-approximation calculations Bugajski, M.; Kontkiewicz, A. M.; Mariette, H. Physical Review B, Vol. 28, Issue 12 https://doi.org/10.1103/PhysRevB.28.7105	journal	December 1983
Channeling and related effects in the motion of charged particles through crystals Gemmell, Donald S. Reviews of Modern Physics, Vol. 46, Issue 1 https://doi.org/10.1103/RevModPhys.46.129	journal	January 1974
Over 30% efficient InGaP/GaAs tandem solar cells Takamoto, Tatsuya; Ikeda, Eiji; Kurita, Hiroshi Applied Physics Letters, Vol. 70, Issue 3, p. 381-383 https://doi.org/10.1063/1.118419	journal	January 1997
Superior radiation-resistant properties of InGaP/GaAs tandem solar cells Yamaguchi, Masafumi; Okuda, Takeshi; Taylor, Stephen J. Applied Physics Letters, Vol. 70, Issue 12 https://doi.org/10.1063/1.118618	journal	March 1997
Ab Initio Calculations of the Anisotropic Dielectric Tensor of G a A s / A l A s Superlattices Botti, Silvana; Vast, Nathalie; Reining, Lucia Physical Review Letters, Vol. 89, Issue 21 https://doi.org/10.1103/PhysRevLett.89.216803	journal	November 2002
Atomic Structure of Ordered InGaP Crystals Grown on (001)GaAs Substrates by Metalorganic Chemical Vapor Deposition Ueda, Osamu; Takikawa, Masahiko; Komeno, Junji Japanese Journal of Applied Physics, Vol. 26, Issue Part 2, No. 11 https://doi.org/10.1143/JJAP.26.L1824	journal	November 1987
InGaP alpha voltaic batteries: Synthesis, modeling, and radiation tolerance Cress, Cory D.; Landi, Brian J.; Raffaelle, Ryne P. Journal of Applied Physics, Vol. 100, Issue 11 https://doi.org/10.1063/1.2390623	journal	January 2006
Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission Bai, X. M.; Voter, A. F.; Hoagland, R. G. Science, Vol. 327, Issue 5973 https://doi.org/10.1126/science.1183723	journal	March 2010
Zur Theorie des Durchgangs schneller Korpuskularstrahlen durch Materie Bethe, H. Annalen der Physik, Vol. 397, Issue 3 https://doi.org/10.1002/andp.19303970303	journal	January 1930
Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State Lim, A.; Foulkes, W. M. C.; Horsfield, A. P. Physical Review Letters, Vol. 116, Issue 4 https://doi.org/10.1103/PhysRevLett.116.043201	journal	January 2016
Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP2, and InGaP2 in its chalcopyrite, CuPt and CuAu-I structures Seddiki, N.; Ouahrani, Tarik; Lasri, B. Materials Science in Semiconductor Processing, Vol. 16, Issue 6 https://doi.org/10.1016/j.mssp.2013.04.006	journal	December 2013
Calculating electronic stopping power in materials from first principles Correa, Alfredo A. Computational Materials Science, Vol. 150 https://doi.org/10.1016/j.commatsci.2018.03.064	journal	July 2018
Radiation-resistant solar cells for space use Yamaguchi, M. Solar Energy Materials and Solar Cells, Vol. 68, Issue 1 https://doi.org/10.1016/S0927-0248(00)00344-5	journal	April 2001
Accurate atomistic first-principles calculations of electronic stopping Schleife, André; Kanai, Yosuke; Correa, Alfredo A. Physical Review B, Vol. 91, Issue 1 https://doi.org/10.1103/PhysRevB.91.014306	journal	January 2015
Electronic stopping power in a narrow band gap semiconductor from first principles Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.125203	journal	March 2015
A comparative study of low energy radiation response of AlAs, GaAs and GaAs/AlAs superlattice and the damage effects on their electronic structures Jiang, M.; Xiao, H. Y.; Peng, S. M. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-20155-0	journal	January 2018
CuAu-Type Ordering Self-Formed by Growing GaP/InP Short-Period Superlattices on GaAs (011) Substrate Kim, Seong-Jin; Asahi, Hajime; Asami, Kumiko Japanese Journal of Applied Physics, Vol. 38, Issue Part 2, No. 12A https://doi.org/10.1143/JJAP.38.L1372	journal	December 1999
40% efficient metamorphic GaInP∕GaInAs∕Ge multijunction solar cells King, R. R.; Law, D. C.; Edmondson, K. M. Applied Physics Letters, Vol. 90, Issue 18 https://doi.org/10.1063/1.2734507	journal	April 2007
Radiation damage in InP single crystals and solar cells Yamaguchi, Masafumi; Uemura, Chikao; Yamamoto, Akio Journal of Applied Physics, Vol. 55, Issue 6 https://doi.org/10.1063/1.333396	journal	March 1984
Statistics of the Recombinations of Holes and Electrons Shockley, W.; Read, W. T. Physical Review, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRev.87.835	journal	September 1952
Optimally smooth norm-conserving pseudopotentials Vanderbilt, David Physical Review B, Vol. 32, Issue 12 https://doi.org/10.1103/PhysRevB.32.8412	journal	December 1985
Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers Schleife, Andre; Draeger, Erik W.; Anisimov, Victor M. Computing in Science & Engineering, Vol. 16, Issue 5 https://doi.org/10.1109/MCSE.2014.55	journal	September 2014
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations Schleife, André; Draeger, Erik W.; Kanai, Yosuke The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4758792	journal	December 2012
Long-Range Order in ${Al}_{x} {Ga}_{1 - x} As$ Kuan, T. S.; Kuech, T. F.; Wang, W. I. Physical Review Letters, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevLett.54.201	journal	January 1985
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
Temperature dependence of the InP band gap from a photoluminescence study Pavesi, L.; Piazza, F.; Rudra, A. Physical Review B, Vol. 44, Issue 16 https://doi.org/10.1103/PhysRevB.44.9052	journal	October 1991
SRIM – The stopping and range of ions in matter (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 https://doi.org/10.1016/j.nimb.2010.02.091	journal	June 2010
Chemical ordering in Ga x In 1− x P semiconductor alloy grown by metalorganic vapor phase epitaxy Bellon, P.; Chevalier, J. P.; Martin, G. P. Applied Physics Letters, Vol. 52, Issue 7 https://doi.org/10.1063/1.99419	journal	February 1988
First-principles theory of the evolution of vibrational properties with long-range order in ${GaInP}_{2}$ Ozoliņš, V.; Zunger, Alex Physical Review B, Vol. 57, Issue 16 https://doi.org/10.1103/PhysRevB.57.R9404	journal	April 1998
A new mechanism for interstistitial migration Bourgoin, J. C.; Corbett, J. W. Physics Letters A, Vol. 38, Issue 2 https://doi.org/10.1016/0375-9601(72)90523-3	journal	January 1972
Superlattice effects induced by atomic ordering on Ga x In 1 − x P Raman modes Hassine, A.; Sapriel, J.; Le Berre, P. Physical Review B, Vol. 54, Issue 4 https://doi.org/10.1103/PhysRevB.54.2728	journal	July 1996
Subthreshold radiation-induced processes in the bulk and on surfaces and interfaces of solids Itoh, Noriaki Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 135, Issue 1-4 https://doi.org/10.1016/S0168-583X(97)00523-5	journal	February 1998
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Band-Gap Energy Anomaly and Sublattice Ordering in GaInP and AlGaInP Grown by Metalorganic Vapor Phase Epitaxy Suzuki, Tohru; Gomyo, Akiko; Iijima, Sumio Japanese Journal of Applied Physics, Vol. 27, Issue Part 1, No. 11 https://doi.org/10.1143/JJAP.27.2098	journal	November 1988
Electronic band structure effects in the stopping of protons in copper Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A. Physical Review B, Vol. 94, Issue 15 https://doi.org/10.1103/PhysRevB.94.155403	journal	October 2016
Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids Nazarov, V. U.; Pitarke, J. M.; Takada, Y. Physical Review B, Vol. 76, Issue 20 https://doi.org/10.1103/PhysRevB.76.205103	journal	November 2007
Fast-particle energy loss to a layered electron gas Gumbs, Godfrey Physical Review B, Vol. 37, Issue 17 https://doi.org/10.1103/PhysRevB.37.10184	journal	June 1988
Ab initio and semiempirical dielectric response of superlattices Botti, Silvana; Vast, Nathalie; Reining, Lucia Physical Review B, Vol. 70, Issue 4 https://doi.org/10.1103/PhysRevB.70.045301	journal	July 2004
Interfacial damage in ion-irradiated GaAs/AlAs superlattices Klatt, J. L.; Averback, R. S.; Forbes, D. V. Physical Review B, Vol. 48, Issue 23 https://doi.org/10.1103/PhysRevB.48.17629	journal	December 1993
Optical properties of zinc-blende semiconductor alloys: Effects of epitaxial strain and atomic ordering Wei, Su-Huai; Zunger, Alex Physical Review B, Vol. 49, Issue 20 https://doi.org/10.1103/PhysRevB.49.14337	journal	May 1994
Radiation resistance of compound semiconductor solar cells Yamaguchi, Masafumi Journal of Applied Physics, Vol. 78, Issue 3 https://doi.org/10.1063/1.360236	journal	August 1995
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage Correa, Alfredo A.; Kohanoff, Jorge; Artacho, Emilio Physical Review Letters, Vol. 108, Issue 21 https://doi.org/10.1103/PhysRevLett.108.213201	journal	May 2012
Temperature Dependence of the Energy Gap in GaAs and GaP Panish, M. B.; Casey, H. C. Journal of Applied Physics, Vol. 40, Issue 1 https://doi.org/10.1063/1.1657024	journal	January 1969
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Long-range channelling in low energy ion implantation into silicon Smith, Roger; Webb, Roger P. Philosophical Magazine Letters, Vol. 64, Issue 5 https://doi.org/10.1080/09500839108214619	journal	November 1991
Atomic ordering in III/V semiconductor alloys Stringfellow, G. B. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 9, Issue 4 https://doi.org/10.1116/1.585761	journal	July 1991
Transport anisotropy in spontaneously ordered GaInP2 alloys Chernyak, Leonid; Osinsky, Andrei; Temkin, Henryk Applied Physics Letters, Vol. 70, Issue 18 https://doi.org/10.1063/1.118864	journal	May 1997
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Energy loss of slow ions in a nonuniform electron gas Winter, H.; Juaristi, J. I.; Nagy, I. Physical Review B, Vol. 67, Issue 24 https://doi.org/10.1103/PhysRevB.67.245401	journal	June 2003
Role of surfaces and interfaces in ion-beam energy deposition processes in layered and nanolayered materials Cruz, Salvador A. Radiation Effects and Defects in Solids, Vol. 167, Issue 8 https://doi.org/10.1080/10420150.2011.642873	journal	August 2012
Electron-Hole Recombination in Germanium Hall, R. N. Physical Review, Vol. 87, Issue 2 https://doi.org/10.1103/PhysRev.87.387	journal	July 1952
High-radiation-resistant InGaP, InGaAsP, and InGaAs solar cells for multijuction solar cells Dharmarasu, Nethaji; Yamaguchi, Masafumi; Khan, Aurangzeb Applied Physics Letters, Vol. 79, Issue 15 https://doi.org/10.1063/1.1409270	journal	October 2001
Massively parallel first-principles simulation of electron dynamics in materials Draeger, Erik W.; Andrade, Xavier; Gunnels, John A. Journal of Parallel and Distributed Computing, Vol. 106 https://doi.org/10.1016/j.jpdc.2017.02.005	journal	August 2017
Electronic stopping power in a narrow band gap semiconductor from first principles Ullah, R.; Corsetti, F.; Sánchez-Portal, D. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.11124	text	January 2015
Nonadiabatic forces in ion-solid interactions: the initial stages of radiation damage Correa, Aa; Kohanoff, J.; Artacho, Emilio Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.11137	text	January 2012
Accurate atomistic first-principles calculations of electronic stopping André, Schleife,; Yosuke, Kanai,; Alfredo, Correa, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/bmjt-0347	text	January 2015
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations Erik, Draeger,; André, Schleife,; Yosuke, Kanai, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/x5ha-5k10	text	January 2012
Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids Nazarov, V. U.; Pitarke, J. M.; Takada, Y. arXiv https://doi.org/10.48550/arxiv.0710.3963	text	January 2007
Electronic stopping power in a narrow band gap semiconductor from first principles Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel arXiv https://doi.org/10.48550/arxiv.1410.6642	text	January 2014

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