Electronic structure of semiconductor nanostructures: A modified localization landscape theory

TL;DR

This paper introduces a modified localization landscape theory that improves the calculation of localized electron and hole states in semiconductor nanostructures, avoiding large eigenvalue problems and enhancing convergence and robustness.

Contribution

The paper presents a novel approach solving u=1 instead of Hu=1, leading to better numerical stability and applicability in disordered semiconductor systems.

Findings

Enhanced convergence of energy calculations.

Improved robustness against integration region choices.

Effective potential W comparable to traditional methods.

Abstract

In this paper we present a modified localization landscape theory to calculate localized/confined electron and hole states and the corresponding energy eigenvalues without solving a (large) eigenvalue problem. We motivate and demonstrate the benefit of solving $\hat{H}^2u=1$ in the modified localization landscape theory in comparison to $\hat{H}u=1$, solved in the localization landscape theory. We detail the advantages by fully analytic considerations before targeting the numerical calculation of electron and hole states and energies in III-N heterostructures. We further discuss how the solution of $\hat{H}^2u=1$ is used to extract an effective potential $W$ that is comparable to the effective potential obtained from $\hat{H}u=1$, ensuring that it can for instance be used to introduce quantum corrections to drift-diffusion transport calculations. Overall, we show that the proposed modified localization landscape theory keeps all the benefits of the recently introduced localization landscape theory but further improves factors such as convergence of the calculated energies and the robustness of the method against the chosen integration region for $u$ to obtain the corresponding energies. We find that this becomes especially important for here studied $c$-plane InGaN/GaN quantum wells with higher In contents. All these features make the proposed approach very attractive for calculation of localized states in highly disordered systems, where partitioning the systems into different subregions can be difficult.