Related papers: Multiband effective bond-orbital model for nitride…
The new contribution of this paper is to develop a cylindrical representation of an already known multiphysics model for embedded nanowire superlattices (NWSLs) of wurtzite structure that includes a coupled, strain dependent 8-band…
Band structure of inorganic lead halide perovskites is substantially different from the band structure of group IV, III-V and II-VI semiconductors. However, the standard empirical tight-binding model with sp3d5s* basis gives nearly perfect…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…
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…
The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
In this work we present a tight-binding model that allows to describe with a minimal amount of parameters the band structure of exciton-polariton lattices. This model based on $s$ and $p$ non-orthogonal photonic orbitals faithfully…
Using an $sp^{3}s^{*}$ tight-binding model we demonstrate how the observed strong bowing of the band gap and spin-orbit-splitting with increasing Bi composition in the dilute bismide alloy GaBi$_{x}$As$_{1-x}$ can be described in terms of a…
Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
Strain provides a powerful knob to tailor the electronic properties of semiconductors. Simple yet accurate approximations that capture strain effects in demanding simulations of mesoscopic nanostructures are therefore highly desirable.…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
Hexagonal boron nitride ($\it h$-BN) exhibits dominant $\pi$-bands near the Fermi level, similar to graphene. However, unlike graphene, where tight-binding (TB) models accurately reproduce band edges near the $K$ and $K^{\prime}$ points in…
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…
The electronic structure and chemical bonding of wurtzite-GaN investigated by N 1s soft x-ray absorption spectroscopy and N K, Ga M1, and Ga M2,3 emission spectroscopy is compared to that of pure Ga. The measurements are interpreted by…
We report a new biphasic crystalline wurtzite/zinc-blende homostructure in gallium nitride nanowires. Cathodoluminescence was used to quantitatively measure the wurtzite and zinc-blende band gaps. High resolution transmission electron…
The increasing interest of nanowhiskers for technological applications has led to the observation of the zinc-blend/wurtzite polytypism. Polytypic nanowhiskers could also play, by their characteristics, an important role on the design of…