C. Tavernier | Searcharxiv

arXiv2009

Model for the on-site matrix elements of the tight-binding hamiltonian of a strained crystal: Application to silicon, germanium and their alloys

We discuss a model for the on-site matrix elements of the sp3d5s* tight-binding hamiltonian of a strained diamond or zinc-blende crystal or nanostructure. This model features on-site, off-diagonal couplings between the s, p and d orbitals, and is able to reproduce the effects of arbitrary strains on the band energies and effective masses in the full Brillouin zone. It introduces only a few additional parameters and is free from any ambiguities that might arise from the definition of the macroscopic strains as a function of the atomic positions. We apply this model to silicon, germanium and their alloys as an illustration. In particular, we make a detailed comparison of tight-binding and ab initio data on strained Si, Ge and SiGe.

cond-mat.mtrl-sci↗

arXiv2006

Strained Si, Ge and SiGe alloys modeling with full-zone k.p method optimized from first principle calculation

The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the Local-Density-Approximation of Density-Functional Theory, including a GW correction and relativistic effects. The so-calculated band structure is then used to extract the unknown k.p fitting parameters with a conjugate-gradient optimization procedure. In a similar manner, the results of ab initio calculations for strained materials are used to fit the unknown deformation potentials that are included in the present k.p Hamiltonian following the Pikus and Bir correction scheme. We show that the present k.p model is an efficient numerical method, as far as computational time is concerned, that reproduces accurately the overall band structure, as well as the bulk effective density of states and the carrier effective masses, for both strained and unstrained materials. As an application, the present thirty-level k.p model is used to describe the band offsets and the variations of the carrier effective masses in a strained material, a Si(1-x)Gex/Si(1-y)Gey layer system.

cond-mat.mtrl-sci↗