Related papers: Empirical tight-binding method for large-supercell…
We propose a simple and effective approach to construct the empirical tight-binding parameters of ternary alloys in the virtual crystal approximation. This combines a new, compact formulation of the strain parameters and a linear…
We present an atomistic investigation of the influence of strain on the electronic properties of quantum dots (QD's) within the empirical $s p^{3} s^{*}$ tight-binding (ETB) model with interactions up to 2nd nearest neighbors and spin-orbit…
Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…
Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
Large-supercell tight-binding calculations are presented for GaBi$_{x}$As$_{1-x}$/GaAs single quantum wells (QWs) with Bi fractions $x$ of 3.125% and 12.5%. Our results highlight significant distortion of the valence band states due to the…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
We perform a systematic theoretical analysis of the nature and importance of alloy disorder effects on the electronic and optical properties of GaN$_{y}$As$_{1-x-y}$Bi$_{x}$ alloys and quantum wells (QWs), using large-scale atomistic…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
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…
The effects of chemical disorder on the electronic and optical properties of semiconductor alloy multilayers are studied based on the tight-binding theory and single-site coherent potential approximation. Due to the quantum confinement of…
In this work, transferable empirical tight binding parameters of strained group IV and III-V semiconductors are generated from ab-initio calculations. The empirical tight binding parameters show good transferability when applied to strained…
We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…
Tuning the bandgap in ternary III-V semiconductors via modification of the composition or the strain in the material is a major approach for the design of optoelectronic materials. Experimental approaches screening a large range of possible…
The incorporation of bismuth (Bi) in GaAs results in a large reduction of the band gap energy (E$_g$) accompanied with a large increase in the spin-orbit splitting energy ($\bigtriangleup_{SO}$), leading to the condition that…