Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures

Abstract

We derive interatomic potentials for zinc blende InAs, InP, GaAs and GaP semiconductors with possible applications in the realm of nanostructures. The potentials include bond stretching interaction between the nearest and next-nearest neighbors, a three body term and a long-range Coulomb interaction. The optimized potential parameters are obtained by (i) fitting to bulk phonon dispersions and elastic properties and (ii) constraining the parameter space to deliver well behaved potentials for the structural relaxation and vibrational properties of nanostructure clusters. The targets are thereby calculated by density functional theory for clusters of up to 633 atoms. We illustrate the new capability by the calculation Kleinman and Grüneisen parameters and of the vibrational properties of nanostructures with 3 to 5.5 nm diameter.

22 pages, 5 figures; Phys. Rev. B 2011

References in corpus (5)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
• Time-Resolved Intraband Relaxation of Strongly-Confined Electrons and Holes in Colloidal PbSe Nanocrystals
• First-principles calculations of the vibrational properties of bulk CdSe and CdSe nanowires
• Ab-initio calculation of the vibrational modes of SiH4, H2SiO, Si10H16, and Si10H14O

Cited by in corpus (5)

• Confinement effects on the vibrational properties of III-V and II-VI nanoclusters
• Heavy strain conditions in colloidal core-shell quantum dots and their consequences on the vibrational properties from \emph{Ab initio} calculations
• Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order
• Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO${}_2$ and UO${}_2$
• Localization of vibrational modes in high-entropy oxides