Eur. Phys. J. B (2018) 91: 222
https://doi.org/10.1140/epjb/e2018-90204-8

Regular Article

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

¹ Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA
² Frederick Seitz Materials Research Laboratory, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA
³ National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA

^a e-mail: schleife@illinois.edu

Received: 26 March 2018
Received in final form: 25 June 2018
Published online: 3 October 2018

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 intricate dynamics of a proton on a channeling trajectory.