Width-dependent electronic and magnetic properties of penta-PdSe₂ nanoribbons: a first-principles study

Employing 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 a low dangling bond density. The band gaps are strongly dependent on the edge configuration and width. Particularly, a certain periodic oscillation of the 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.