Doping with nitrogen atom is an effective way to modify the electronic and magnetic properties of graphene. In this paper, we studied the effect of the number of dopant atoms on the electronic and magnetic properties of the two most common nitrogen bond configurations in N-doped graphene, that is, graphitic and pyridinic, using density functional theory (DFT). We found that the formation of graphitic and pyridinic configurations can initiate the transition of the electronic properties of graphene from semimetal to metal with n-type conductivity for the graphitic configuration and p-type conductivity for the pyridinic configuration. The formation of a bandgap-like structure was observed in both configurations. The bandgap increased with the increase in the number of dopant atoms. We also observed that the formation of graphitic configuration did not cause a transition to the magnetic properties of graphene even though the number of dopant atoms was increased. In the pyridinic configuration, the increase in the number of dopant atoms caused graphene to be paramagnetic, with the remarkable total magnetic moment of 0.400 μ_B per cell in the pyridinic-N₃ model. This study provides a deeper understanding of the modification of electronic and magnetic properties of N-doped graphene by controlling the bond configuration and the number of nitrogen dopants.

We have investigated optical properties of Ta-doped TiO2 thin film on LaAlO3 (LAO) substrate using Spectroscopic Ellipsometry (SE) at room temperature. Amplitude ratio Ψ and phase difference L1 between p- and s- polarized light waves are obtained by multiple incident angles measurement (60°, 70°, and 80°) at energy range of 0.5 – 6.5 eV. In order to obtain optical properties for every Ta concentrations (0.01, 0.4, and 5 at. %), multilayer modelling was performed simultaneously by using Drude-Lorentz model. Refractive index and optical dispersion parameters were determined by Wemple-DiDomenico relation. In general, refractive index at zero photon energy n(0) increases by increasing Ta concentration. Furthermore, optical band gap shows a significant increasing due to presence of Ta dopant. In addition, other optical constants are discussed as well.

Graphene sheet is a single-atom thick material and attracts great interest due to its extraordinary physical properties, but it has zero bandgap. At the boundary of graphene sheet, two types of stable edges were the zigzag edge and armchair edge. The electronic states of graphene largely depend on the edge structures. In this research, we used Quantum ESPRESSO package to calculate the band gap of armchair and zigzag graphene due to the increase of their number of cells. The results show that the graphene band gaps are influenced by the number of cells in the armchair and zigzag configuration.

In this study, atomic simulation for graphene growth on Ni (100) at initial stage via chemical vapor deposition method has been developed. The C-C atoms interaction was performed by Terasoff potential mean while Ni-Ni interaction was specified by EAM (Embedded Atom Modified). On the other hand, we used very simple interatomic potential to describe Ni-C interaction during deposition process. From this simulation, it shows that the formation of graphene is not occurs through a combined deposition mechanism on Ni substrate but via C segregation. It means, Ni-C amorphous is source for graphene growth when cooling down of Ni substrate. This result is appropriate with experiments, tight binding and quantum mechanics simulation.

The optical electric field characteristics of graphene/Si heterojunction thin film solar cell as the function of wavelength photons incident have modeled and calculated. There is ITO/TiO2/C-Si/TiO2 device configuration in which p-n junction represented by C-Si and viewed as active layer for excited electrons production. The dependent of such electric field on wavelength can be understood by solving scattering matrix obtained from the interface matrix and layer matrix operation, in this report we have calculated the electric field distribution for several active layer thickness (d AL) conditions and each of them examined in the cases of x position are equal to zero, half and full of d AL while for the entire taking into account we used 250 – 840 nm wavelength range. However, this calculation is restricted by idealization assumption such as the complex refraction index is doesn’t change significantly by the thickness in hundred nanometer range, linear optical response described by scalar refraction complex index and the interface are parallel and flat compared to the wavelength of the light.