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Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes
The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions. The effect of the ...
Laterally coupled circular quantum dots under applied electric field
The optical response of a system of two laterally coupled quantum dots with circular cross-sectional shape is investigated within the effective mass approximation, taking into account the effects of the change in the ...
Donor impurity states in semiconductor zincblende nitride quantum systems as a source of nonlinear optical response
The optical absorption and the optical rectification coefficients associated to hydrogenic impurity interstate transitions in zincblende GaN-based nanostructures of the quantum wire type are investigated. The system is ...
Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation
By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack ...
Nonlinear optical response in a zincblende GaN cylindrical quantum dot with donor impurity center
We calculate the nonlinear optical absorption coefficient of a cylindrical zincblende GaN-based quantum dot. For this purpose, we consider Coulomb interactions between electrons and an impurity ionized donor atom. The ...
Sin título
With the aim of better understanding recent experimental results, we performed density functional theory calculations (DFT), including van der Waals interactions, on bilayer graphene over a Ru(0001) surface. Two stacking ...
Twisted bilayer blue phosphorene: A direct band gap semiconductor
We report that two rotated layers of blue phosphorene behave as a direct band gap semiconductor. The optical spectrum shows absorption peaks in the visible region of the spectrum and in addition the energy of these peaks ...