Mechanical and Electronic Properties of Nanoscale Semiconductors Studied by Density Functional TB and Path Probability Methods
K. Masuda-Jindo, Vu Van Hung and R. Kikuchi
Dept. of Materials Science and Engineering, Tokyo Institute of Technology, JP
Keywords: misfit dislocation, interface disorder
The atomic and electronic structures of semiconductor heterostructures including steps, misfit dislocations and interface disorder are studied by using the density-functional tight-binding (TB) method. Atomic structures of misfit dislocations both edge type 1/2 <110> (001) and 60°dislocations in the semiconductor heterostructures, like Si-Ge superlattices and GaAs/Si, InP/GaAs, ZnSe/GaAs (001) systems are studied by using order of N[O(N)] calculational method. The path probability method (PPM) in the statistical physics is used to study the influence of the interface disorder on the electronic properties of the semiconductor heterostructures. It is shown that the junction relaxation influences quite significantly on the electronic and mechanical properties of semiconductor heterostructures. The plastic stress relaxation, especially the role of misfit dislocations with respect to their nucleation and propagation behavior is also studied within the framework of the present theoretical methods.
NSTI Nanotech 2003 Conference Technical Program Abstract