Electronic stopping power in a narrow band gap semiconductor from first principles

Abstract

The direction and impact parameter dependence of electronic stopping power, along with its velocity threshold behavior, is investigated in a prototypical small band gap semiconductor. We calculate the electronic stopping power of H in Ge, a semiconductor with relatively low packing density, using time-evolving time-dependent density-functional theory. The calculations are carried out in channeling conditions with different impact parameters and in different crystal directions, for projectile velocities ranging from 0.05 to 0.6 atomic units. The satisfactory comparison with available experiments supports the results and conclusions beyond experimental reach. The calculated electronic stopping power is found to be different in different crystal directions; however, strong impact parameter dependence is observed only in one of these directions. The distinct velocity threshold observed in experiments is well reproduced, and its non-trivial relation with the band gap follows a perturbation theory argument surprisingly well. This simple model is also successful in explaining why different density functionals give the same threshold even with substantially different band gaps.

arXiv commentadditional references and figures

References in corpus (12)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Numerical atomic orbitals for linear scaling
• Systematic generation of finite-range atomic basis sets for linear-scaling calculations
• Calculation of the optical response of C60 and Na8 using time-dependent density functional theory and local orbitals
• Electronic stopping power in insulators from first principles
• Electronic stopping power in gold: The role of d electrons and the H/He anomaly
• Electronic stopping power of aluminum crystal
• Band structure effects on the interaction of charged particles with solids
• Molecular-orbital theory for the stopping power of atoms in the low velocity regime:the case of helium in alkali metals
• Short range repulsive interatomic interactions in energetic processes in solids
• Dynamic screening and energy loss of antiprotons colliding with excited Al clusters

Cited by in corpus (29)

• SIESTA: recent developments and applications
• Core electrons in the electronic stopping of heavy ions
• The electron elevator: excitations across the band gap via a dynamical gap state?
• Examining real-time TDDFT non-equilibrium simulations for the calculation of electronic stopping power
• Electronic Band Structure Effects in the Stopping of Protons in Copper
• Disparate energy scaling of trajectory-dependent electronic excitations for slow protons and He ions
• Multi-scale simulations of electron and ion dynamics in self-irradiated silicon
• Towards an integrated modeling of the plasma-solid interface
• Electronic stopping for protons and α particles from first-principles electron dynamics: The case of silicon carbide
• Electronic Stopping of Slow Protons in Oxides: Scaling Properties
• Stopping dynamics of ions passing through correlated honeycomb clusters
• Anomalous stopping and charge transfer in proton-irradiated graphene
• Trajectory-dependent electronic excitations by light and heavy ions around and below the Bohr velocity
• Low and intermediate energy stopping power of protons and antiprotons in canonical targets
• Anisotropy of electronic stopping power in graphite
• Quantum mechanics in an evolving Hilbert space
• Hot-electron mediated ion diffusion in proton-irradiated magnesium oxide
• $Ab$ $initio$ electronic stopping power and threshold effect of channeled slow light ions in HfO${}_2$
• Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: application to liquid water
• Electronic stopping and proton dynamics in InP, GaP, and In${}_{0.5}$Ga${}_{0.5}$P from first principles
• Effect of chemical disorder on the electronic stopping of solid solution alloys
• Ab initio electronic stopping power for protons in Ga${}_{0.5}$In${}_{0.5}$P/GaAs/Ge triple-junction solar cells for space applications
• Doublon production in correlated materials by multiple ion impacts
• Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
• On the effect of electronic stopping in molecular dynamics simulations of collision cascades in Gallium Arsenide
• Floquet theory for the electronic stopping of projectiles in solids
• Numerical integration of quantum time evolution in a curved manifold
• Electronic excitation of transition metal nitrides by light ions with keV energies
• Local orbital formulation of the Floquet theory of projectile electronic stopping