Electronic structure and quantum conductance of nanostructures

This thesis is dedicated to development and application of a novel large-scale first-principles approach to study the electronic structure and quantum conductance of realistic nanoscale materials. Electron transport at the nanometer scale involves phenomena which are beyond the realm of classical transport theory: the wave character of the electrons becomes central, and the Schrddinger equation needs to be solved explicitly. First-principles calculations can nowadays deal with systems containing hundreds of electrons, but simulations for nanostructures that contain thousands of atoms or more need to rely on parametrized Hamiltonians. The core of our approach lies in the derivation of exact and chemically-specific Hamiltonians from first-principles calculations, in a basis of maximally-localized Wannier functions, that become explicit tight-binding orbitals. Once this optimal basis is determined, the Hamiltonian matrix becomes short-ranged, diagonally-dominant, and transferable - i.e. a large nanostructure can be constructed by assembling together the Hamiltonians of its constitutive building block. This approach is first demonstrated for pristine semiconducting and metallic nanotubes, demonstrating perfect agreement with full first-principles calculations in a complete planewave basis.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Materials Science and Engineering.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2006

Author dc:creator

• Lee, Young-Su, Ph. D. Massachusetts Institute of Technology

Advisor dc:contributor.advisor

• Nicola Marzari.

• Materials Science and Engineering.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/37371

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/37371