AVS 52nd International Symposium
    Surface Science Thursday Sessions
       Session SS2-ThM

Paper SS2-ThM2
Organic Functionalization of Semiconductors Using Amino Acids; Quantum Resonance Coupling and Electron Transport Effects

Thursday, November 3, 2005, 8:40 am, Room 202

Session: Functionalization of Semiconductor Surfaces
Presenter: C.B. Musgrave, Stanford University
Authors: G.D. Guilluame, Stanford University
G. Zhang, Stanford University
C.B. Musgrave, Stanford University
Correspondent: Click to Email
We have used DFT to simulate the attachment of amino acids and various unique organic molecules on Si and Ge surfaces. These structures have potential applications in molecular electronics and sensors if their structures can be controlled and if the resulting interface electronic structure provides appropriate electronic properties. We will present a summary of the various unique reactions of amino acids on Si(100)-2x1 we have investigated and focus on certain organics functionalities that are stabilized on Si and Ge by quantum mechanical resonance which stabilize the product and leads to stronger electronic coupling between the attached organic and the semiconductor substrate which might be useful in improving electrode-molecule charge transfer for organic-semiconductor molecular electronic devices. We will also discuss the accurate simulation of the electronic band structure of these molecular junctions required for correct prediction of the electron transport across these junctions. We have found that the common DFT methods are inadequate for this task, although the KMLYP method correctly predicts the HOMO and time-dependent KMLYP (TD-KMLYP) correctly predicts the LUMO energy.