Mechanical and electronic properties of nanoscale semiconductors studied by density functional TB and path probability methods

Masuda-Jindo K., Van Hung V., Kikuchi R.
Dept. of Mat. Sci. and Engineering, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama 226-8503, Japan; Hanoi National Pedagogic University, Km8 Hanoi-Sontay Highway, Hanoi, Viet Nam; Mat. Science and Mineral Engineering, University of California, Berkeley, CA 94720-1760, United States

Abstract: The atomistic properties of semiconductor heterostructures and quantum does including misfit dislocations are studied 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, GaAs/Si, InP/GaAs and ZnSe/GaAs (001) systems are calculated by using order of N[O(N)] method. The path probability method (PPM) is used to study the influence of the interface disorder on the atomistic properties of the semiconductor heterostructures. The critical layer thickness he for the generation of misfit dislocations has been calculated both for the sharp and diffuse (interface mixing) interfaces. 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.
Author Keywords: Density-functional TB method; Misfit dislocation; Path probability method (PPM); Semiconductor heterostructure; Stress relaxation
Index Keywords: Carbon nanotubes; Dislocations (crystals); Fullerenes; Molecular beam epitaxy; Probability density function; Semiconducting gallium arsenide; Semiconductor quantum dots; Stress relaxation; Density-functional tight-binding (TB) methods; Linear combination of atomic orbitals (LCAO); Path proabibility method (PPM); Two-dimensional (2D) pseudomorphic layers; Heterojunctions

Year: 2003
Source title: 2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Volume: 3
Page : 530-533
Cited by: 1
Link: Scorpus Link
Authors with affiliations:
  1. Masuda-Jindo, K., Dept. of Mat. Sci. and Engineering, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama 226-8503, Japan
  2. Van Hung, V., Hanoi National Pedagogic University, Km8 Hanoi-Sontay Highway, Hanoi, Viet Nam
  3. Kikuchi, R., Mat. Science and Mineral Engineering, University of California, Berkeley, CA 94720-1760, United States
Correspondence Address: Masuda-Jindo, K.; Dept. of Mat. Sci. and Engineering, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama 226-8503, Japan
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