Related papers: Electronic bands of III-V semiconductor polytypes …
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
Diamond and gallium nitride are complementary semiconductors for forming p-n junctions because of their respective doping limitations. Understanding the band alignment of grafted diamond/GaN heterojunctions is therefore essential for…
Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have…
We present first-principles calculations of the quasiparticle band structures of four isostructural semiconducting metal chalcogenides A$_2$B$_3$ (with A = Sb, Bi and B = S, Se) of the stibnite family within the G$_0$W$_0$ approach. We…
The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
Black phosphorus (BP) stands out among two-dimensional (2D) semiconductors because of its high mobility and thickness dependent direct band gap. However, the quasiparticle band structure of ultrathin BP has remained inaccessible to…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
The bowing of the energy of the three lowest band-to-band transitions in $\beta$-(Al$_{x}$Ga$_{1-x}$)$_2$O$_3$ alloys was resolved using a combined density functional theory (DFT) and generalized spectroscopic ellipsometry (GSE) approach.…
We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the…
A technology is reviewed which allows one to produce quasi-lateral 2D electron and hole gas junctions of arbitrary shape. It may be implemented in a variety of semiconductor heterostructures. Here we concentrate on its realization in the…
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW…
The electronic structures of the ferromagnetic superconductors $\mathrm{UGe}_2$ and $\mathrm{UCoGe}$ in the paramagnetic phase were studied by angle-resolved photoelectron spectroscopy using soft X-rays ($h\nu =400-500$). The quasi-particle…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies…
Adding a few atomic percent of Bi to III--V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting…
We perform an exact spherical geometry finite-size diagonalization calculation for the fractional quantum Hall ground state in three different experimentally relevant GaAs-Al_{x}Ga_{1-x}As systems: a wide parabolic quantum well, a narrow…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
We present first principles charge- and spin-selfconsistent electronic structure computations on the Heusler-type disordered alloys Fe$_{3-x}$V$_{x}$X for three different metalloids X=(Si, Ga and Al). In these calculations we use the…
A novel method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is reported. Nanowires consisting of 100% wurtzite and nanowires presenting zinc-blende/wurtzite polytypism are…