0000000000542312
AUTHOR
Alvaro González-garcía
Tuning the electronic and magnetic properties of 2D g-GaN by H adsorption: An ab-initio study
Abstract We have theoretically studied the structural, electronic and magnetic properties of the hydrogen adsorption on a honeycomb gallium-nitride two-dimensional monolayer (2D g-GaN). Results indicate that the band gap energy can be systematically tuned by the hydrogen coverage on the 2D g-GaN in the diluted limit. In addition, a total magnetic moment can be induced in the 2D g-GaN by hydrogen adsorption due to s-p interaction and band structure effects. Although hydrogen adsorption on top of nitrogen atoms shows the most stable energy in the 2D g-GaN, the most stable ferromagnetism -with a nonzero magnetic moment-is obtained when hydrogen is adsorbed on top of Ga atoms. These results ind…
Electronic structure and magnetic order in Cu Zn(1−)O: A study GGA and GGA + U
Abstract Based on density functional theory within GGA formalism, first-principles calculations were performed in order to study the structural, electronic, and magnetic properties of Cu-doped ZnO compound with dopant concentrations x = 0.028, 0.042, 0.056, and 0.125. It was found that CuxZn(1−x)O is ferromagnetic for both the closest and farthest impurity distances, but it is more stable energetically for the closest one. For all concentrations we obtained nearly half − metallic behavior. The calculations show that two substitutional Cu atoms introduce a magnetic moment of about 2.0 μB for all dopant concentrations. The results indicate that the magnetic ground state originates from the st…
Tunable 2D-gallium arsenide and graphene bandgaps in a graphene/GaAs heterostructure : an ab initio study
The bandgap behavior of 2D-GaAs and graphene have been investigated with van der Waals heterostructured into a yet unexplored graphene/GaAs bilayer, under both uniaxial stress along c axis and different planar strain distributions. The 2D-GaAs bandgap nature changes from [Formula: see text]-K indirect in isolated monolayer to [Formula: see text]-[Formula: see text] direct in graphene/GaAs bilayer. In the latter, graphene exhibits a bandgap of 5 meV. The uniaxial stress strongly affects the graphene electronic bandgap, while symmetric in-plane strain does not open the bandgap in graphene. Nevertheless, it induces remarkable changes on the GaAs bandgap-width around the Fermi level. However, w…
Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study
First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a [Formula: see text]-[Formu…