Large Bulk Photovoltaic Effect of Nitride Perovskite LaWN3 as Photocatalyst for Hydrogen Evolution Reaction: First Principles Calculation

TL;DR

This study uses first principles calculations to reveal that nitride perovskite LaWN3 exhibits a large bulk photovoltaic effect and excellent photocatalytic properties, making it promising for energy harvesting and hydrogen production.

Contribution

The paper demonstrates that LaWN3 has large dielectric constants, switchable shift current, and effective photocatalytic activity, highlighting its potential for photovoltaic and photocatalytic applications.

Findings

LaWN3 has large dielectric constants and shift current.

Shift current can be enhanced by spin-orbit coupling and ferroelectric polarization.

(110) surface of LaWN3 is energetically favorable for catalytic activity.

Abstract

Bulk photovoltaic effect in noncentrosymmetric materials is a fundamental and significant property that holds potential for high-efficiency energy harvesting, such as photoelectric application and photocatalysis. Here, based on first principles calculation, we explore the electronic structure, dielectric property, shift current, and photocatalytic performance of novel nitride perovskite LaWN3. Our calculations show that LaWN3 possesses large dielectric constants and shift current. The shift current can be enhanced by considering spin-orbit coupling and is switchable by ferroelectric polarization, which suggests LaWN3 is a promising candidate for logic and neuromorphic photovoltaic devices driven by ferroelectric polarization. Additionally, LaWN3 shows advanced photocatalytic hydrogen evolution reaction as a photocatalyst. Especially, the (110) surface represents low surface energy and Gibbes free energy, implying that the (110) surface may be exposed to the active surface. Our finding highlights potential applications of novel polar nitride perovskite LaWN3 in various fields not only photoelectric devices but also photocatalysis.