Heterostructure Engineering for Wurtzite LaN

TL;DR

This study uses first-principles calculations to explore heterostructure engineering of wurtzite LaN, focusing on lattice matching, interface charge, and band alignment to guide electronic device development.

Contribution

It provides detailed insights into lattice matching, interface charge, and band alignment of wz-LaN with various materials, aiding heterostructure design.

Findings

Wz-LaN can be lattice-matched with several cubic materials along [111] axes.

Interface bound charge depends on polarization discontinuity and strain-induced piezoelectric polarization.

Band alignments with various compounds inform heterostructure electronic properties.

Abstract

Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functional theory with a hybrid functional to investigate several features that are key for its use in heterostructures. First, for the purposes of growing wz-LaN on a substrate or designing a heterostructure, we show that it can be lattice-matched with a number of cubic materials along their [111] axes. We also evaluate the bound charge at such interfaces, taking into account both the polarization discontinuity and the piezoelectric polarization due to pseudomorphic strain. Second, we investigate band alignments and assess the results for interfaces with zincblende-, rocksalt-, and perovskite-structure compounds, and with chemically similar wurtzite and rocksalt nitrides. Our results provide guidance for the development of electronic devices based on wz-LaN.