AVS 62nd International Symposium & Exhibition
    Electronic Materials and Processing Wednesday Sessions
       Session EM-WeM

Paper EM-WeM3
Density Functional Theory Molecular Dynamics Simulations and Experimental Characterization of high-k/SiGe(110) and SiGe(001) Interfaces

Wednesday, October 21, 2015, 8:40 am, Room 210E

Session: Beyond CMOS: Resistive Switching Devices
Presenter: Tobin Kaufman-Osborn, University of California at San Diego
Authors: A.C. Kummel, University of California at San Diego
E. Chagarov, University of California at San Diego
B. Sahu, Globalfoundries
S. Oktyabrsky, College of Nanoscale Science and Engineering, Albany-SUNY
S. Madisetti, College of Nanoscale Science and Engineering, Albany-SUNY
T. Kaufman-Osborn, University of California at San Diego
Correspondent: Click to Email

Density-Functional Theory (DFT) Molecular Dynamics (MD) simulations were employed to investigate formation at finite temperature of direct interfaces between a-Al2O3 oxide and Si0.50Ge0.50 substrate with Si- and Ge-terminations. The simulated interfaces revealed mixed bonding between the semiconductor substrate atoms and both O and Al oxide atoms. The oxide/SiGe band gaps were unpinned and close to the SiGe bulk band gap value. The interfaces had SiGe dangling bonds but they were nearly filled and therefore did not produce mid-gap states and could not be passivated by atomic H. The Si terminated surface had a better electronic structure after bonding to oxide compared to the Ge terminated surface since the dangling bonds on the Si atoms tend to be more filled since the Si terminated interface is a better charge acceptor. C-V spectroscopy combined with angle-resolved X-ray photoelectron spectroscopy (AR-XPS) experimentally confirmed formation of interfaces with low interface trap density via direct bonding between a-Al2O3 and SiGe.