Related papers: Band Offsets at Semiconductor-Oxide Interfaces fro…
Two-dimensional (2D) WS2 films were deposited on SiO2 wafers, and the related interfacial properties were investigated by high-resolution x-ray photoelectron spectroscopy (XPS) and first-principles calculations. Using the direct (indirect)…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-$T_C$ copper oxides. The…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…
Heterostructures made of transition metal oxides are new tailor-made materials which are attracting much attention. We have constructed a 6-band k.p Hamiltonian and used it within the envelope function method to calculate the subband…
Accurate electronic structures of the technologically important lanthanide/rare earth sesquioxides (Ln2O3, with Ln=La,...,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06 and screened-exchange (sX-LDA). We…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
The InSb/CdTe heterojunction structure, characterized by low effective mass and high electron mobility, exhibits interfacial energy band bending, leading to the Rashba spin-orbit coupling effect and nonreciprocal transport, which makes its…
We use the relativistic Hartree-Fock method, many-body perturbation theory and configuration-interaction method to calculate the dependence of atomic transition frequencies on the fine structure constant, alpha. The results of these…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
We present ab-initio studies of band offsets, formation energy, and stability of (100) heterojunctions between (Zn,Be)(Se,Te) zincblende compounds, and in particular of the lattice-matched BeTe/ZnSe interface. Equal band offsets are found…
Understanding charge transfer at oxide interfaces is crucial for designing materials with emergent electronic and magnetic properties, especially in systems where strong electron correlations and spin-orbit coupling coexist.…
The Si/SiO$_2$ interface is populated by isolated trap states which modify its electronic properties. These traps are of critical interest for the development of semiconductor-based quantum sensors and computers, as well as nanoelectronic…
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
Even small electrostatic potentials can dramatically influence the band structure of narrow-, broken-, and inverted-gap materials. A quantitative understanding often necessitates a self-consistent Hartree approach. The valence and…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…
The effects of nitridation on the density of traps at SiO$_2$/SiC interfaces near the conduction band edge were qualitatively examined by a simple, newly developed characterization method that utilizes Hall effect measurements and split…