相关论文: Surface Passivation in Empirical Tight Binding

Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…

Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB…

The wave function and binding energy for shallow donors in GaAs are calculated within the tight binding (TB) approach, for supercells containing up to two million atoms. The resulting solutions, coupled with a scaling law, allow…

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…

Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…

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…

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…

A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…

Using combined low temperature scanning tunneling microscopy (STM) and atomic force microscopy (AFM), we demonstrate hydrogen passivation of individual, selected dangling bonds (DBs) on a hydrogen-passivated Si(100)-2$\times$1 surface…

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…

With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…

We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…

This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…

The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…

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…

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…