Crystalline and electronic structure of single-layerTaS2

Polycrystalline graphene with single crystalline electronic structure.

We report the scalable growth of aligned graphene and hexagonal boron nitride on commercial copper foils, where each film originates from multiple nucleations yet exhibits a single orientation. Thorough characterization of our graphene reveals uniform crystallographic and electronic structures on length scales ranging from nanometers to tens of centimeters. As we demonstrate with artificial twi...

Electronic Structure of Crystalline Materials

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...

Electronic Structure of Hetero-Crystalline Superlattices

In the present thesis we implement a simple numerical method to solve a onedimensional time-independent Schrödinger equation in any arbitrary periodic potential. We apply this method to study the energy band structure, the Bloch wavefunctions and the 1D-density of states of a simple 1D-superlattice model. The results obtained for this model exhibit nontrivial features of real hetero-crystalline...