Giant spontaneous polarization in zincblende III-V semiconductors

TL;DR

This paper demonstrates that zincblende III-V semiconductors exhibit a significant spontaneous polarization, approximately three times larger than wurtzite, challenging previous assumptions of zero polarization and clarifying the correct reference structure for calculations.

Contribution

It establishes that zincblende III-V semiconductors have substantial spontaneous polarization and advocates for using layered hexagonal structures as the correct reference for ferroelectric polarization calculations.

Findings

Zincblende III-V semiconductors have about three times larger spontaneous polarization than wurtzite.

The layered hexagonal structure is the appropriate reference for polarization calculations.

Spontaneous polarization is not inherently related to charge density at interfaces.

Abstract

The discovery of ferroelectricity in wurtzite nitrides has paved the way for measuring and understanding spontaneous polarization in III-V semiconductors. However, the calculation of polarization effects at heterointerfaces - crucial for numerous electronic and photonic applications - remains a topic of debate. The need for a reference structure to calculate spontaneous polarization has led to discussions over whether to use the zincblende or layered hexagonal structures as the reference for wurtzite crystals. In this work, we argue that the layered hexagonal structure is not only a better reference due to its vanishing formal polarization but also the only physically correct choice for the wurtzite system. This follows from the fact that spontaneous polarization is rigorously defined through the ferroelectric switching. Applying this definition, we extend our analysis to III-V zincblende semiconductors and reveal that their spontaneous polarization is approximately three times larger than that of wurtzite, thereby refuting the longstanding assumption that it is zero. Through this example, we illustrate that spontaneous polarization is not inherently linked to charge density at interfaces.