Extensive Molecular Dynamics simulations have been performed to investigate the structural and thermal properties of Si-doped fullerenes containing one and two silicon atoms. Both, a many-body potential and ab initio Density Functional Theory ~DFT! have been used to investigate the structural features of the heterofullerenes. The competition between the exohedral and the substitutional types of...

We have performed an ab initio study of B in amorphous Si by analyzing different substitutional(a Si atom in the amorphous cell is replaced by a B atom, Bs) and interstitial-like (a B atom is added into an interstitial space, Bi) configurations. We find substitutional-like B (Bs and Bi that relaxes to four-fold coordination) with negative charge to have the lowest chemical potential at mid-gap,...

Articles you may be interested in Origin of subgap states in amorphous In-Ga-Zn-O A pathway to p-type wide-band-gap semiconductors Appl. We examine how hole localization limits the effectiveness of substitutional acceptors in oxide and nitride semiconductors and explain why p-type doping of these materials has proven so difficult. Using hybrid density functional calculations, we find that anion...

We have investigated the magnetic properties of a GaN/Ga1−xMnxN (x = 0.1) digital ferromagnetic heterostructure (DFH) showing ferromagnetic behavior using soft x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD). The Mn L2,3-edge XAS spectra were similar to those of Ga1−xMnxN random alloy thin films, indicating a substitutional doping of high concentration Mn into G...

The electronic transport through Au-(Cu2O)n-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the excep...

Using density functional theory with local and non-local exchange and correlation (XC) functionals, as well as the Green’s function quasiparticle (GW) approach, we study the electronic structure of hexagonal boron nitride (h-BN) sheets, both pristine and doped with carbon. We show that the fundamental band gap in two-dimensional h-BN is different from the gap in the bulk material, and that in t...