Multiscale Modeling of Lattice Defects in Si-Ge(001) Quantum Wells
B. Yang, Vinod Tewary
A computationally efficient hybrid Green¿s function (GF) technique is developed for multiscale modeling of lattice defects in a trilayer material system that links seamlessly the length scales from lattice (sub-nanometers) to continuum (bulk). The model accounts for the nonlinear effects and the precise discrete structure of the lattice at the atomistic level and full elastic anisotropy at the continuum level. The model is applied to calculate the discrete core structure of lattice defects in Si-Ge(001) quantum wells (QWs) which are of contemporary technological interest. Numerical results are presented for the short range and long range lattice distortions and strains in the lattice caused by the defects and their formation energy and Kanzaki forces that are basic characteristics of the defects. The continuum and the lattice GFs of the material system are used to link the different length scales, which enables us to model the point defects and an extended defect like the quantum well in a unified formalism. Nonlinear effects in the core of the lattice defects are taken into account by using an iterative scheme. The Tersoff potential is used to set up the lattice structure, compute the unrelaxed forces and force-constants at the lattice level, and derive the elastic constants required for the continuum GF. Lattice defects include vacancies and substitutional impurities. It is found that the overall elastic properties of the lattice and the properties of defects vary considerably when the material is strained from the bulk to QW state. This change in the defect properties is very significant and can provide a characteristic signature of the defect. For example, in the case of a single vacancy in Ge, the strain reverses the sign of the relaxation volume. It is also found that the defect properties, such as the defect core structures, change abruptly across a Ge/Si interface. The transition occurs over a region extending from two to four lattice constants, depending upon the defect species.
and Tewary, V.
Multiscale Modeling of Lattice Defects in Si-Ge(001) Quantum Wells, Physical Review, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=50464
(Accessed November 29, 2023)