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Title: Electronic stopping and proton dynamics in InP, GaP, and In 0.5Ga 0.5P from first principles

Abstract

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.

Authors:
ORCiD logo [1];  [1]
  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:
Journal Article: 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. doi: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. doi: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},
issn = {1434-6028},
number = 10,
volume = 91,
place = {United States},
year = {2018},
month = {10}
}

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