Electronic and Magnetic Properties of Ga, As/Br and Partial‐Hydrogenation Doped Stanene: First‐Principles Calculations

Abstract Stanene, a graphene‐like 2‐D honeycomb structure of tin has attractive properties for electronic applications. The effect of doping Gallium, Bromine, and Arsenic on the structural stability, and electronic and magnetic properties of stanene and partially hydrogenated stanene is reported using density functional theory (DFT) in the framework of spin‐polarized approximation. Stanene, a graphene‐like 2‐D material with semi‐metallic character, doping, and hydrogenation are some of the key techniques for engineering, its bandgaps with calculated doped structural parameters are in excellent agreement with previous works. The investigation shows that the doped, hydrogenated stanene, hydrogenated Br‐doped and hydrogenated co‐doped Ga/Br are thermodynamically stable with respect to their calculated cohesive energies. The pristine stanene monolayer, which is nonmagnetic, has a calculated zero bandgap of energy. The dopant's effect on stanene shows metallic (M), half‐metallic (HM), and semiconductor characteristics with a tunable bandgap opening ranging between 0.010 and 0.202 eV. It is observed that all hydrogenated stanene are spin‐polarized, similarly Br‐, Ga‐, As/Br, and Ga‐As/Br doping induced magnetic moments ranging between 0.02 to 0.53 u B . The results indicate that stanene and corresponding hydrogenation materials can be potential candidates for nanoelectronics and spintronic devices.