Full-band electronic structure calculation of semiconductor nanostructures: a reduced-order approach

TL;DR

This paper introduces a reduced-order method for full-band electronic structure calculations in semiconductor nanostructures, enabling efficient and accurate simulations by combining bulk band models with problem-specific basis functions.

Contribution

It presents a novel reduced-order technique that integrates empirical pseudopotential bulk bands with SVD-generated basis functions for semiconductor nanostructure analysis.

Findings

Demonstrates efficiency in calculating hole subband dispersion in GaN

Achieves accurate results comparable to full-band methods

Enables integration into quantum transport simulations

Abstract

We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk bands obtained by the empirical pseudopotential method, combined with the use of problem-matched basis functions numerically generated from the singular value decomposition. The efficiency and accuracy of the proposed approach are demonstrated in the case of the dispersion relation of hole subbands in an unstrained GaN layer.