Efficient absolute interface energy calculations for heterostructures: Synergy between localized basis sets and surface passivation techniques

TL;DR

This paper introduces a computationally efficient method combining localized basis sets and surface passivation to accurately calculate absolute interface energies in heterostructures, addressing surface reconstruction issues and reducing costs.

Contribution

The authors develop a novel framework that integrates surface passivation with localized basis sets for precise and efficient interface energy calculations in complex heterostructures.

Findings

Accurately computed interface energies for III-V on Si heterostructures.

Reduced computational costs compared to traditional methods.

Validated approach against conventional surface reconstruction calculations.

Abstract

Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their importance in materials science, accurately determining absolute interface energies remains a major challenge. Here, we present a computationally efficient framework for determining interface energies by incorporating a surface passivation technique, demonstrated using pseudo H passivation with a localized basis set method and an explicit chemical potential. This framework is applied to calculate absolute interface energies and analyze the electronic properties of quasi lattice matched and lattice mismatched III and V on Si interfaces, with results compared to conventional reconstructed surface calculations. By combining localized basis sets with surface passivation techniques, this framework allows for accurate estimation of absolute interface energies in heterogeneous material systems. This approach effectively addresses issues associated with surface reconstructions while significantly reducing computational costs within the framework of density functional theory, and moreover offers considerable potential for calculating interface energies across diverse material systems.