First-principles investigation of band offsets and dielectric properties of Silicon-Silicon Nitride interfaces

ORAL

Abstract

Silicon Nitride (Si3N4) is a possible candidate material to replace or be alloyed with SiO2 to form high-K dielectric films on Si substrates, so as to help prevent leakage currents in modern CMOS transistors. Building on our previous work on dielectric properties of crystalline and amorphous Si3N4 slabs [1], we present an analysis of the band offsets and dielectric properties of crystalline-Si/amorphous Si3N4 interfaces based on first principles calculations. We discuss shortcomings of the conventional bulk-plus line up approach in band offset calculations for systems with an amorphous component, and we present the results of band offsets obtained from calculations of local density of states. Finally, we describe the role of bonding configurations in determining band edges and dielectric constants at the interface.\\[4pt] [1] T. Anh Pham et al., Appl. Phys. Lett., 96, 062902 (2010).

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Authors

  • T. Anh Pham

    Department of Chemistry, UC Davis, University of California-Davis

  • Tianshu Li

    Department of Civil and Environmental Engineering, George Washington University, Department of Chemistry, UC Davis and Department of Civil and Enviromental Engineering, The George Washington University

  • Francois Gygi

    Department of Applied Science \& Department of Computer Science, University of California, Davis, Department of Applied Science and Department of Computer Science, UC Davis, University of California Davis, Davis, CA95616, Univeristy of California, Davis

  • Giulia Galli

    University of California, Davis, Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA, Department of Chemistry \& Department of Physics, Unversity of California, Davis, Department of Chemistry and Department of Physics, UC Davis, UC Davis, University of California-Davis, Department of Chemistry and Department of Physics, University of California, Davis, Univeristy of California, Davis, University of California Davis, Davis, CA95616, University of California, Davis, USA