Semi-classical electronic transport properties of ternary compound AlGaAs2: role of different scattering mechanisms.

Using Rode's iterative method, we have investigated the semi-classical transport properties of the n-type ternary compound AlGaAs2. Four scattering mechanisms have been included in our transport calculation, namely, ionized impurity, piezoelectric, acoustic deformation and polar optical phonon (POP). The scattering rates have been calculated in terms of ab initio parameters. We consider AlGaAs2 to have two distinct crystal geometries, one in tetragonal phase (space group: [Formula: see text]), while the other one having body centered tetragonal crystal structure (space group: [Formula: see text]). Higher electron mobility has been observed in the body centered tetragonal phase, thereby making it more suitable for high mobility device application, over the tetragonal phase. In order to understand the differences in electron mobility for these two phases, curvatures of the E-k dispersion of the conduction bands for these phases have been compared. At room temperature, the dominant contribution in electron mobility was found to be provided by inelastic POP scattering. We have also noted that mobility is underestimated in relaxation time approximation compared with the Rode's iterative approach.

Origin of spin polarization in an edge boron doped zigzag graphene nanoribbon: a potential spin filter.

To realize a graphene based spintronic device, the prime challenge is to control the electronic structure of edges. In this work we find the origin of the spin filtering property in edge boron doped zigzag graphene nanoribbons (ZGNRs) and provide a guide to preparing a graphene based next-generation spin filter based device. Here, we unveil the role of orbitals (p-electron) to tune the electronic, magnetic and transport properties of edge B doped ZGNRs. When all the edge carbon atoms at one of the edges of ZGNRs are replaced by B (100% edge B doping), the system undergoes a semiconductor to metal transition. The role of passivation of the edge with single/double atomic hydrogen on the electronic properties and its relation with the p-electron is correlated in-depth. 50% edge B doped ZGNRs (50% of the edge C atoms at one of the edges are replaced by B) also show half-metallicity when the doped edge is left unpassivated. The half-metallic systems show 100% spin filtering efficiency for a wide range of bias voltages. Zero-bias transmission function of the other configurations shows asymmetric behavior for the up and down spin channels, thereby indicating their possible application potential in nano-spintronics.

h-BN monolayer on the Ni(111) surface: a potential catalyst for oxidation.

The hexagonal boron nitride (h-BN) is traditionally considered to be inert. In sharp contrast to the inert behavior of free-standing hexagonal boron nitride (h-BN), we propose the catalytic property of h-BN monolayer on Ni(111) substrate using first-principles density functional theory investigation. The interaction of O2 molecule with the h-BN/Ni(111) substrate results in nondissociative adsorption of the molecule along with elongation of the O-O bond. This can be considered as the activated state of the O2 molecule. Further interaction of this complex viz O2-h-BN/Ni(111) with an incoming CO molecule leads to the spontaneous formation of CO2. Interestingly, the CO adsorption on the h-BN/Ni(111) substrate was found to be unfavorable, thereby implying the oxidation of CO selectively through Eley-Rideal (ER) mechanism.