Related papers: Trends in bonding configuration at SiC/III-V semic…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…
Fundamental solitons pinned to the interface between three semi-infinite one-dimensional nonlinear dynamical chains, coupled at a single site, are investigated. The light propagation in the respective system with the self-attractive on-site…
We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…
The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He$_n$V clusters and grain boundaries in bcc $\alpha$-Fe. In this work, we calculated formation/binding…
CsSnI3 perovskite is a promising thin-film semiconductor with high intrinsic conductivity for various device applications (thermoelectric, photovoltaics, etc.). Stoichiometric CsSnI3 owns high-density of defects and structural imperfections…
Integrating different semiconductor materials into an epitaxial device structure offers additional degrees of freedom to select for optimal material properties in each layer. However, interface between materials with different valences…
Intermetallic semiconductors with the cubic Half-Heusler structure (XYZ) have excellent thermoelectric properties. This has been attributed to the high degeneracy of the carrier pockets in the band structure, but large differences are found…
The interface chemistry of silicon nanocrystals (NCs) embedded in amorphous oxide matrix is studied through molecular dynamics simulations with the chemical environment described by the reactive force field model. Our results indicate that…
We theoretically investigate silicon doped bilayer graphene, Si-BLG, with different stoichiometry of Si-BLG structures. The dangling bonds of C-Si atoms are found at low concentration ratio of Si atoms inducing sp$^3$-hybridization of…
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…
Fabrication of low-RF loss GaN-on-Si HEMT stacks is critical to enable competitive front-end-modules for 5G and 6G applications. The main contribution to RF losses is the interface between the III-N layer and the HR Si wafer, more…
The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the…
We investigate the effects of alloying and growth orientation on the properties of the ultra-wide bandgap semiconductor \beta-Ga2O3 and pseudomorphic AlGaO alloy heterojunctions. Band offsets are computed from first principles using density…
While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…
Strong nonradiative recombination has been observed in quasi-one-dimensional antimony selenide, which runs counter to the simple intuition that claims high defect tolerance exists in semiconductors with antibonding state in the valence band…
SrHfO3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. SrHfO3/GaAs interface has attracted attention due to its unique properties. In this paper, the interface properties of (001) SrHfO3/GaAs are investigated…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
By use of the multi-Josephson junction model, we investigate voltage-biased I-V characteristics. Differently from the case of the single junction, I-V characteristics show a complicated behavior due to inter-layer couplings among…
Interfaces between exfoliated topological insulator Bi2Se3 and several transition metals deposited by sputtering were studied by XPS, SIMS, UPS and contact I-V measurements. Chemically clean interfaces can be achieved when coating Bi2Se3…
An inherent difficulty in studying mesoscopic effects in semiconductor--superconductor hybrid structures is the large Schottky barrier which often forms at the interface. A large technological effort has been invested in in improving the…