Width-Dependent Electronic and Magnetic Properties of Penta-PdSe 2 Nanoribbons: A First-Principles Study

Abstract

Employing the first-principles calculations, the structural stability, electronic properties, and magnetic behaviors of penta-PdSe2 nanoribbons were studied, focusing on the effects of edge configurations (AA, ZZ, SS, and ZA) and ribbon width. The SS nanoribbons exhibit the best stability with the lowest edge formation energy due to low dangling bond density. The band gaps are strongly dependent on the edge configuration and width. Particularly, periodically oscillation of band gap with width can be observed in AA and ZA ribbons. Similarly, the magnetic properties of penta-PdSe2 nanoribbons also rely on the edge configuration and width. The width-dependent magnetic ground state was observed in AA and ZA nanoribbons, where transition between non-magnetic, ferromagnetic and antiferromagnetic states occurs when the width changes. Our results suggest that the electronic and magnetic properties of penta-PdSe2 nanoribbons can be effectively tailored by width and edge engineering, providing a reference for applications of penta-PdSe2 nanoribbons in semiconductors and magnetic switches.