Exploring Ferroelectricity and Photocatalytic Performance in Wurtzite Zn2VN3: A Novel Approach for Hydrogen Evolution

Abstract

Photocatalytic hydrogen production represents a sustainable and eco-friendly approach to energy generation. Employing Density Functional Theory (DFT) as the analytical framework, the study demonstrates that wurtzite-structured Zn2VN3 exhibits exceptional ferroelectric polarization, significantly surpassing that of conventional ferroelectric materials. Additionally, Zn2VN3 is characterized by enhanced carrier mobility, a critical attribute for augmenting photocatalytic efficiency. Of particular note is the advantageous alignment of Zn2VN3's band edge positions for visible light photocatalysis, coupled with a high solar-to-hydrogen (STH) efficiency, thereby positioning it as a formidable candidate for hydrogen production. The synthesis of a Zn2VN3@MoS2 heterojunction structure is shown to substantially enhance its photocatalytic properties, as evidenced by significant improvements in the hydrogen evolution reaction (HER) performance. Overall, this meticulous analysis positions Zn2VN3 as a material of considerable potential, poised to advance optoelectronic technology and contribute significantly to efficient and sustainable photocatalytic hydrogen production endeavors.