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 intricate dynamics of a proton on a channeling trajectory. arXiv:1803.10182v3 [cond-mat.mtrl-sci]

Ab initio electronic stopping power for protons in Ga 0.5 In 0.5 P/GaAs/Ge triple-junction solar cells for space applications

“…The agreement between the two codes for the band structure of Ge was excellent. Moreover, the validity of using the double-ζ polarized basis set in this work is verified by comparing our results for the stopping power of the Ga 0.5 In 0.5 P with the plane-wave results from [31]. A reasonable agreement is observed for equivalent trajectories.…”

“…Green asterisk in ( a ) shows our result for an off-channel trajectory (see text for details). Empty symbols in ( e ) and ( f ) are the results from Lee & Schleife [ 31 ], the squares and diamonds correspond to the channelling and off-channelling results, respectively (see text for details). …”

“…Open Sci. 7: 200925 a nonlinear and non-perturbative way [25][26][27][28][29][30][31]. Recent RT-TDDFT studies on channelling conditions for proton impact have found a strong sensitivity of the ESP on crystal direction and impact parameter [32].…”

“…Others have highlighted the different contributions of semicore electrons in channelling versus off-channelling conditions [ 35 ]. Local enhancement and reduction of the ESP for specific channels and velocity-dependent deviations from an ideal channelling trajectory were also reported [ 31 ], as well as the influence of a strongly anisotropic crystal structure on the stopping power [ 36 ].…”

Special issue in honor of Eberhard K.U. Gross for his 65th birthday

“…In [40] electron dynamics induced by short laser pulses on a gold surface are investigated, while Niehaus et al look at how pulse shape and molecular orientation determine the attosecond charge migration in caffeine [41]. The calculation of electronic stopping power within a Gaussian basis set description is described in [42], while electronic stopping and proton dynamics in III-IV semiconductors is studied in [43]. Real-time TDDFT can also be used to calculate attosecond photoelectron spectroscopy as shown in [44].…”