Tuning the Structural, Electronic, and Magnetic Properties of Germanene by the Adsorption of 3$d$ Transition Metal Atoms

  title={Tuning the Structural, Electronic, and Magnetic Properties of Germanene by the Adsorption of 3\$d\$ Transition Metal Atoms},
  author={Thaneshwor P. Kaloni},
  journal={arXiv: Materials Science},
  • T. P. Kaloni
  • Published 1 October 2014
  • Materials Science, Physics
  • arXiv: Materials Science
The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms prefer to occupy at the hollow site for all the cases. The obtained values of the total magnetic moment vary from 0.97 $\mu_B$ to 4.95 $\mu_B$ in case of Sc to Mn-adsorption, respectively. A gap of 74 meV with a strongly enhanced splitting of 67 meV is… 
Tunable electronic structure of monolayer semiconductor g-C2N by adsorbing transition metals: A first-principles study
Abstract The electronic structure of transition metal (TM) adsorbed two-dimensional g-C2N is investigated by first-principles calculations. Most of TM-adsorbed g-C2N show metallic properties, but Ni
Ab Initio Study of Electronic and Magnetic Properties in TM-Doped Germanene
The structural, electronic, and magnetic properties of five different transition-metal (TM) atoms (Co, Cu, Mn, Fe, and Ni)doped germanene are investigated using density functional theory. Magnetism
Transition metal atoms absorbed on MoS2/h-BN heterostructure: stable geometries, band structures and magnetic properties.
The results of the band structure without spin-orbit coupling (SOC) interaction indicate that the Cr-absorbed systems behave in a similar manner to metals, and the Co- absorption system exhibits a half-metallic state.
Tuning the electronic and magnetic properties of germanene by surface adsorption of small nitrogen-based molecules
Abstract The structural, energetic and electronic properties of germanene adsorbed with small nitrogen-based molecules, including N 2 , NH 3 , NO 2 and NO, have been investigated by using
Surface engineering of phosphorene nanoribbons by transition metal heteroatoms for spintronics.
A fundamental understanding of the electronic, magnetic and transport properties of transition metal modified hydrogenated armchair phosphorene nanoribbons is provided, and a referential approach to manufacture spintronic devices based on phosphorus is suggested.
Tunable magnetic and electronic properties in 3d transition-metal adsorbed β12 and χ3 borophene
Abstract Recently, the experimental advances for the fabrication of various borophene sheets introduced novel lattice structures with a wide prospect of practical applications. Borophene with various
Functionalization of two-dimensional C4N by atoms adsorption: A first-principles investigation
Abstract To design and improve the electronic structure of 2D materials, many methods can be used. Among them, surface adsorption is an effective way. Here, the adsorption characteristics of 20
Effect of atom adsorption on the electronic, magnetic, and optical properties of the GeP monolayer: A first-principle study
Abstract First-principles calculations have been carried out to explore the effect of atom surface adsorption on the electronic, magnetic, and optical properties of the germanium phosphide (GeP)
Electronic and magnetic properties of nonmetal atoms adsorbed ReS2 monolayers
The stable configurations and electronic and magnetic properties of nonmetal atoms (H, N, P, O, S, F, and Cl) adsorbed ReS2 monolayers have been investigated by first-principles calculations. It is
Tuning the electronic structures and magnetism of two-dimensional porous C2N via transition metal embedding.
Results indicate that the magnetism of 2D C2N monolayers can be tuned via embedding TM atoms.


Embedding transition-metal atoms in graphene: structure, bonding, and magnetism.
The barriers for impurity-atom migration are calculated and they agree well with available experimental data, and the experimental realization of such systems in the context of spintronics and nanocatalysis is discussed.
Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption
Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional
Electronic structure of substitutionally Mn-doped graphene
The electronic structure and magnetism of manganese (Mn)-doped graphene has been studied using the density functional theory. It was found that the electronic structure was sensitive to the value of
Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene
The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles
Engineering quantum anomalous/valley Hall states in graphene via metal-atom adsorption: An ab-initio study
We systematically investigate the magnetic and electronic properties of graphene adsorbed with diluted 3d transition and noble-metal atoms using first-principles calculation methods. We find that
Transition-metal adatoms on graphene: Influence of local Coulomb interactions on chemical bonding and magnetic moments
We address the interaction of graphene with 3d transition metal adatoms and the formation of localized magnetic moments by means of first-principles calculations. By comparing calculations within the
Induced magnetism in transition metal intercalated graphitic systems
We investigate the structure, chemical bonding, electronic properties, and magnetic behavior of a three-dimensional graphitic network in aba and aaa stacking with intercalated transition metal atoms
Effects of heavy metal adsorption on silicene
Based on first-principles calculations, we study the effects of heavy metal atoms (Au, Hg, Tl, and Pb) adsorbed on silicene. We find that the hollow site is energetically favorable in each case. We
Effects of charging and perpendicular electric field on the properties of silicene and germanene.
Using first-principles density functional theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged
Tunable band gap and doping type in silicene by surface adsorption: towards tunneling transistors.
By using first-principles calculations, we predict that a sizable band gap can be opened at the Dirac point of silicene without degrading silicene's electronic properties with n-type doping by Cu,