Magnetic ordering and half-metallicity in hydrogenated graphene-hBN nanoribbons.

Graphene (Gr) and hexagonal boron nitride (hBN) nanoribbons have shown significant potential for various applications owing to their unique electronic and magnetic properties. This study explored the effects of hydrogenation on the magnetic and electronic properties of Gr-hBN nanoribbons (Gr/BNNRs). The influence of hydrogenation of one or both edges, i.

Potential of AMnO (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells.

Inorganic perovskite CaMnO was proposed as a substitution for the TiO anatase in electron transport layers of solar cells containing the hybrid perovskite CH NH PbI based on increased mobility of electrons and better optical matching. Due to a suitable band gap concerning the absorption of sunlight, we investigate the potential of CaMnO and similar manganite perovskites, where Ca is replaced by either Sr, Ba or La, as an absorber layer in inorganic perovskite solar cells. In this study, we have used optical measurements on the synthesized AMnO (A=Ca, Sr, Ba, La) samples to aid density functional theory calculations (DFT) in order to accurately simulate the electronic and optical properties of AMnO compounds and gauge their potential for the role of absorber layer.

Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices.

In recent years, layered materials display interesting properties and the quest for new sorts of two-dimensional (2D) structures is a significance for future device manufacture. In this paper, we study electronic and optical properties of 2D indiene allotropes with planar and buckled structures. The optical properties calculations are based on density functional theory (DFT) simulations including in-plane and out-of-plane directions of light polarization.

Spin-dependent electron transport in C and Ge doped BN monolayers.

Recent advances in the synthesis and characterization of h-BN monolayers offer opportunities to tailor their electronic properties via aliovalent substitutions in the lattice. In this paper, we consider a h-BN monolayer doped with C or Ge, and find that dopants modify the Fermi level of the pristine monolayer. Three-fold coordinated dopants relax to the convex-shaped structures, while four-fold coordinated ones retain the planar structures.

Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculations.

We present the electronic, magnetic, thermoelectric and optical properties of ferromagnetic metal nanowires (NWs) made of iron (Fe) and cobalt (Co) atoms using a first principles approach. Each property has been investigated as a function of atomic arrangement and nanowire diameter. Magnetic anisotropy is predicted originating from the spin-orbit coupling.