Related papers: Intrinsic structural and electronic properties of …

The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…

The buckled structure of silicene leads to the possibility of new kinds of line defects that separate regions with reversed buckled phases. In the present work we show that these new grain boundaries have very low formation energies, one…

We report first-principles calculations on the normal and superconducting state of CaBe(x)Si(2-x) (x=1), in the framework of density functional theory for superconductors (SCDFT). CaBeSi is isostructural and isoelectronic to MgB2 and this…

We use scanning tunneling microscopy and spectroscopy to study epitaxial graphene grown on a C-face 4H-SiC(000-1) substrate. The results reveal amazing nano-objects at the graphene/SiC interface leading to electronic interface states. Their…

Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…

All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…

It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C…

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…

We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…

Graphene films prepared by heating the SiC(000-1) surface (the C-face of the {0001} surfaces) in a Si-rich environment are studied using low-energy electron diffraction (LEED) and low-energy electron microscopy (LEEM). Upon graphitization,…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with…

Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…

The electronic and optical properties of low-dimensional semiconductors are typically quite different from those of their bulk counterparts. Yet, the optical gap of two-dimensional copper antimony disulfide (CuSbS$_2$) does not dramatically…

Silicon Carbide (SiC) is a wide bandgap semiconductor material recently being used in replacement of traditional semiconductors for high-voltage power device applications. Radiation environments induce defects through displacement damage in…

We present a technique to tune the charge density of epitaxial graphene via an electrostatic gate that is buried in the silicon carbide substrate. The result is a device in which graphene remains accessible for further manipulation or…

We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum…

Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…

Silicon carbide nanoparticles with diameters around 8 nm and with narrow size distribution have been finely mixed with doped silicon nanopowders and sintered into bulk samples to investigate the influence of nanoinclusions on electrical and…

Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly…