First Principles Studies of Mechanical, Physical, and Electronic Properties of a-Si - also, Diffusion of a Self-interstitial Atom in an Ultra-thin fcc Film Via Lattice Statics, Ph.D. Dissertation Sharif University of Technology ; Mohammadi Shodja, Hossein (Supervisor)
Abstract
By employing first principles density functional theory-based (DFT) molecular dynamics (MD), the influences of dangling and floating bonds as well as distorted tetrahedral bonds are studied on the mechanical, physical, and electronic properties of amorphous Si (a-Si). For further examination of the effects of these geometrical defects, two distinct amorphous samples, namely as-quenched and annealed are generated and examined. To verify the validity of the representative cells, the obtained radial distribution function, pair correlation function, and cohesive energy are compared with those corresponding results presented in the literature. Moreover, the surface energy is calculated at final...
Cataloging briefFirst Principles Studies of Mechanical, Physical, and Electronic Properties of a-Si - also, Diffusion of a Self-interstitial Atom in an Ultra-thin fcc Film Via Lattice Statics, Ph.D. Dissertation Sharif University of Technology ; Mohammadi Shodja, Hossein (Supervisor)
Abstract
By employing first principles density functional theory-based (DFT) molecular dynamics (MD), the influences of dangling and floating bonds as well as distorted tetrahedral bonds are studied on the mechanical, physical, and electronic properties of amorphous Si (a-Si). For further examination of the effects of these geometrical defects, two distinct amorphous samples, namely as-quenched and annealed are generated and examined. To verify the validity of the representative cells, the obtained radial distribution function, pair correlation function, and cohesive energy are compared with those corresponding results presented in the literature. Moreover, the surface energy is calculated at final...
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