Multiscale Modeling of Semiconductor Nanostructures
Abstract
The main purpose of this proposal is to develop a new efficient method for multi-scale modeling of semiconductor nanostructures. Our approach provides a link between the ab initio method and the semi-empirical method based on continuum or tight-binding approach. The link is through the use of boundary-integrals involving Green s functions of separable domains. The method is most efficient when the system can be decomposed into two or more domains coupled through the interactions at the boundary (or boundaries) and the solution to each region (considered as extended to infinity) is obtainable either via ab initio method or semi-empirical method. Because the charge redistribution due to interaction at the boundaries remains localized near the interface(s), the Green s function approach will be extremely efficient. The method allows fast simulation of electronic states of nanostructures of realistic dimension (up to 30nm in cross-section) via semi-empirical method, while keep the salient features of interface electronic properties by treating the effect of charge transfer and atomic relaxation at interfaces via ab initio method.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 23, 2011
- Accession Number
- ADA552551
Entities
People
- Yia-Chung Chang
Organizations
- Academia Sinica