Fundamental Properties of Transition-Metals-Adsorbed Germanene: A DFT Study

Abstract

The transition metal (TM)-absorbed germanene systems enriched by strong chemical bonding are investigated using first-principles calculations. Dedicated calculations include the geometry, preferable adsorption sites, atom-dominated band structure, spin–density distributions, spatial charge distribution, and the projected density of states (DOS). The strong multi-orbital chemical bonds between TMs and Ge atoms can create seriously buckled structures and a non-uniform chemical environment, which are responsible for the unusual electronic properties. Of the three chosen systems, the Fe–Ge and Co–Ge ones possess magnetic properties, while the Ni–Ge system exhibits non-magnetic behavior. The orbital-hybridization-induced characteristics are revealed in van Hove singularities of the DOS.