On the origin of electron accumulation layer at clean InAs(111) surfaces

TL;DR

This paper offers a detailed theoretical investigation of the electronic structure of InAs(111) surfaces, focusing on the energy region near the bandgap, and explores the formation of electron accumulation layers.

Contribution

It provides a comprehensive theoretical analysis combining electronic structure calculations with surface imaging to understand electron accumulation layers on InAs(111) surfaces.

Findings

Accurate bandgap and effective mass values consistent with experiments

Reproduction of STM images for InAs(111) surfaces

Insights into electron accumulation layer formation

Abstract

In this paper, we provide a comprehensive theoretical analysis of the electronic structure of InAs(111) surfaces with a special attention paid to the energy region close to the fundamental bandgap. Starting from the bulk electronic structure of InAs as calculated using PBE functional with included Hubbard correction and spin-orbit coupling, we deliver proper values for the bandgap, split-off energy, as well as effective electron, light- and heavy-hole masses in full consistency with available experimental results. On the basis of optimized atomic surfaces we recover scanning tunneling microscopy images, which being supplied with accessible experimental data make it possible to speculate on the formation of electron accumulation layer for both As- and In-terminated InAs(111) surfaces. Moreover, these results are accompanied by band structure simulations of conduction band states.