Outline of Lectures

1. Introduction to Molecular Device Models
   1. Equilibrium
   2. Current flow
   3. Broadening
   4. Charging and Coulomb blockade
   5. Capacitance and Conductance
   6. Molecular transistors
2. Molecular Electronics
   1. Molecular I-V characteristics
   2. Simulation of molecular chemistry
   3. Theoretical and experimental uncertainty
   4. Potential in a gold point contact 
   5. Potential in a molecular conductor
   6. Charging energy and Coulomb blockade in symmetric and asymmetric contacts
3. Introduction to the nanoHUB online simulation environment
   1. General description
   2. History of the Purdue University Computational Hub (PUNCH)
   3. Example of a nanoTOOL: CNTbands 
   4. nanoHUB usage policies and tips
4. Modeling Molecular Device
   1. Non-equilibrium Green's functions (NEGF)
   2. Semi-empirical Huckel and extended Huckel molecular models
   3. Ab initio, Hartree-Fock and Density Functional Theory models
   4. Calculation of the electrostatic potential
5. Modeling Contacts in Molecular Devices
   1. Contacts self-energy
   2. Partitioning scheme
   3. Surface Green's function
   4. 1-D and 3-D model
   5. Examples
6. Molecular Transistor
   1. Structure of a field effect transistor based on Phenyl Dithiol molecule
   2. Solution procedure
   3. Modeling of device and contacts
   4. Potential in a gold point contact 
   5. Examples and results

Background Articles

1.

"Electronic conduction through organic molecules", M.P. Samanta, W. Tian, S. Datta, J.I. Hemderson and C.P. Kubiak, Physical Review B, vol. 53, pp. R7626-7629, 1996. (111 KB PDF)

2.

"Application of the Friedel sum to symmetric molecular conductors", S. Datta and W. Tian, Physical Review B, vol. 55, pp. R1914-1917, 1997. (104 KB PDF)

3.

"Resistance of molecular nanostructures", W. Tian, S. Datta, S. Hong, R. Reifenberger, J.I. Henderson and C.P. Kubiak  Physica E, vol. 1, pp. 304-309, 1997. (335 KB PDF)

The lectures were delivered by Prof. Datta and members of his research group at Purdue University, as detailed below:

Lecture 1

Lecture 2

Lecture 3

Lecture 4

Lecture 5

Lecture 6

Lab Exercises