more Synthesis of a half metallic material on a substrate is highly desirable for diverse applications. Synthesis of a half metallic material on a substrate is highly desirable for diverse applications. Overall, our findings suggest that the transparent half-metallic g-C4N3 thin films can be used for both spintronics and optical applications because of potential multifunctionality. Additionally, the g-C4N3 thin films are optically transparent because of very weak absorption coefficients. The g-C4N3 thin films have a very high refractive index for parallel polarization and extremely weak reflectivity for perpendicular polarization. Moreover, we have also investigated various optical properties. We find that the half-metallicity results in a very large magnetoresistance even at finite bias. Herein, we demonstrate that the metal free two-dimensional graphitic carbon nitride (g-C4N3) film show half metallic state and this is independent of the film thickness and stacking order. more ABSTRACT Half-metallic materials play an essential role in the spin-dependent transport study, and so far it is believed that the 3d transitional metal elements are necessary to obtain a ferromagnetic state. In addition, the frequency dependent optical conductivity is found in parallel polarization, but it vanishes for perpendicular polarization.ĪBSTRACT Half-metallic materials play an essential role in the spin-dependent transport study, an. A huge reflectivity is also achieved at infrared frequency in 3 and 4 monolayer (ML) films for parallel polarization, whereas it becomes almost constant in perpendicular polarization. At infrared frequency, a high refractive index is found in parallel polarization and it is suppressed by increasing the frequency, while it is almost constant for perpendicular polarization. It has been found that the optical properties of multilayers are strongly subjective to the polarization of the light, whereas no meaningful dependence of the thickness and stacking order is observed. more ABSTRACT Using the DFT-D2 van der Waals density functional theory method, we have investigated thickness dependent optical properties for polarized light in multilayer BN/graphene/BN structures by changing the stacking order. Our findings may bring interesting issues for spintronics applications.ĪBSTRACT Using the DFT-D2 van der Waals density functional theory method, we have investigated th. Moreover, we propose that the edge-to-edge magnetic coupling can be manipulated by charge doping because the transition from the antiferromagnetic to ferromagnetic state was achieved. We found that the Stoner condition could nicely explain the magnetic moment at the edge atoms. Besides this, the magnetic moment was found in the charge-doped systems. Interestingly, the charge doping substantially altered the band structures of the APNRs because the metallic states reappeared in the charge-doped APNRs. However, the edge magnetic moment vanished after structure relaxation, and all of the APNRs showed a semiconducting feature. In the unrelaxed APNRs the antiferromagnetic coupling between two phosphorus atoms in the same edge was found. more Using first-principles studies, we investigated the width-dependent magnetic properties of armchair black phosphorene nanoribbons (APNRs) by controlling the electron charge doping. Using first-principles studies, we investigated the width-dependent magnetic properties of armcha. The zigzag tubes show very weak reflectivity for parallel polarization, while the armchair tube displays high reflectivity. The armchair α-PNT for parallel polarization shows a large refractive index of 2.6 near the ultraviolet wavelength, and also we find that the refractive index can be even smaller than 1 in certain frequency ranges. We also find asymmetric optical properties with respect to the polarization direction. This may indicate that an excited particle-hole pair has a huge effective mass. Interestingly, we find nearly flat band structures in the zigzag α-PNT system. The band gap of α-PNTs is expected to be ∼2.67 eV, and this is insensitive to the chirality when the tube& amp amp amp amp amp amp amp amp amp amp amp amp amp #39 s inner diameter is larger than 1.3 nm, while the armchair β-PNTs have a much smaller band gap. Hereby, we predict that both armchair and zigzag geometries can be synthesized in α-PNTs, but the zigzag form of β-PNT is highly unfavorable because of large strain and conformation energies. Two possible 1D configurations, the so-called α-PNTs and β-PNTs, are proposed, which are structurally related to blue and black phosphorus monolayers, respectively. more Using a first principles approach, we investigated the geometry, electronic structures, and optical properties of phosphorus nanotubes (PNTs). Using a first principles approach, we investigated the geometry, electronic structures, and optic.
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