1. Band-structure calculation
Atomistic methods: Hartree-Fock, Density Functional theory (DFT): Walter Kohn(Nobel Prize in chemistry in 1998), Tight Binding Non-atomistic: k.P theory, Effective mass approximation: Analytic solution of Schrödinger equation), Numerical (FD, FEM e.g. COMSOL)
A method to find the energy levels and wave functions of a cluster or
periodic solid without solving a complicated multi-electron
Hamiltonian.
• The method described involves the calculation of energy levels and
wave functions of an N-atom system based on parameters:
Tight Binding:

4. M. P. Anantram , U of Washington

7. M. P. Anantram , U of Washington

10. Effective mass

11. Quantum Confinement (Zone Folding)

12. Exercise:

13. Bulk (3D) silicon vs. Si nanowire
Si nanowire d = 0.6nm