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

TL;DR

This paper develops interatomic potentials for III-V semiconductor nanostructures, enabling accurate modeling of vibrational properties and structural relaxation by fitting to density functional theory data.

Contribution

It introduces a new set of interatomic potentials tailored for nanostructures, incorporating multiple interactions and validated against DFT calculations.

Findings

Successfully fitted potentials to bulk phonon and elastic data.

Accurately predicted vibrational properties of nanostructures up to 5.5 nm.

Demonstrated applicability to various III-V semiconductors.

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 Gr\"uneisen parameters and of the vibrational properties of nanostructures with 3 to 5.5 nm diameter.