Nanotech 2005 Vol. 2
Nanotech 2005 Vol. 2
Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 2

Atomic and Mesoscale Modelling of Nanoscale Phenomena Chapter 8

Atomistic Simulations in Nanostructures Composed of Tens of Millions of Atoms: Importance of long-range Strain Effects in Quantum Dots

Authors: M. Korkusinski, G. Klimeck, H. Xu, S. Lee, S. Goasguen and F. Saied

Affilation: Purdue University, United States

Pages: 534 - 537

Keywords: nanostructures, atomistic simulations, strain, electronic structure

Realistic calculations of propertioes of nanostructures begin with the determination of equilibrium positions of constituent atoms. The nanoelectronic modeling tool NEMO-3D determines these positions by minimizing the total elastic energy. The displacements are further used to influence the 20-band nearest-neighbor tight-binding Hamiltonian employed to calculate electronic properties of the structure. This work reports a displacement calculation within a domain consisting of up to 64 million atoms, and an electronic calculation on a subdomain containing up to 21 million atoms. Unique and targeted eigenstates are extracted. Sensitivity of electronic eigenenergies to changes in position and character of strain domain boundaries is examined on model and realistic systems.

ISBN: 0-9767985-1-4
Pages: 808
Hardcopy: $109.95

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