The Theoretical Studies On The Electronic And Magnetic Properties Of Fully And Partially Hydrogenated Germanene Nanoribbons

Graphene has brought a great revolution in material science since its successful fabrication in experiment,owing to the unique physical and chemical properties.Great development in graphene has also stimulated the extensive investigations on the low-dimensional inorganic nanomaterials.As the structural analogues,the inorganic germanene and germanene nanoribbons have been becoming the new stars currently and attracting considerableattention from the researchers.Based on the first-principles DFT computations,we systematically investigated the geometries,stabilities,electronic and magnetic properties of fully and partially hydrogenated Ge nanoribbons(fH-GeNRs and pH-GeNRs)with the zigzag and armchair edges.It is revealed that the chair-like configuration is the lowest-lying one for f H-GeNRs regardless of the edge chirality.The full hydrogenation caneffectively widen the band gap of GeNR,and endow f H-GeNRs with the nonmagnetic(NM)semiconducting behaviors,where the band gap decreases with the increase of ribbon width.Moreover,the computed results reveal that all the pH-GeNRs with zigzag edge are the antiferromagnetic semiconductors while the counterparts with armchair edge are NM semiconductors.When increasing the hydrogenation ratio,the band gap of pH-GeNRs can increase,but the variation of band gap can exhibit the intriguing three-family-behavior for the armchair-edged pH-GeNRs.Especially,all these pH-GeNRs can exhibit almost the same electronic and magnetic properties as the remaining pristine GeNRs without hydrogenation.This may offer a potential strategy to realize the “narrow” GeNRs in large scale.All these fully and partially hydrogenated zGeNRs and aGeNRscan exhibit the favorable formation energy,binding energy per hydrogenatom and high thermal stability,implyinga great possibility to experimentally realize them in the near futureby hydrogenating the corresponding pristine GeNRs or cutting theaccording two-dimensional hydrogenated Ge-nanosheets.Overall,hydrogenation can be an effective strategy to engineer theband structures of GeNRs,and it is highly anticipated that theseintriguing insights can promote the practical application of excellentGe-based nanomaterials in the integrated multi-functional nanodevice.