Theoretical Band Offsets in c-Si/Si-XII Heterojunctions

ORAL

Abstract

Many different phases of silicon can be formed under pressure, with some being metastable at standard temperatures and pressures. For one such phase, Si-XII, experiments have recently suggested it to be a semiconductor, confirming theoretical predictions that it has a narrow gap in its electronic band structure. Current-voltage measurements show rectifying behavior in \mbox{c-Si/Si-XII} heterojunctions, indicative of a band discontinuity at the interface. We present computations that quantify this band discontinuity using bulk band structures obtained with Density Functional Theory within the Local Density Approximation. In particular, we demonstrate the use of a semiconductor's intrinsic charge neutrality level to determine band lineups.

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Authors

  • Jamal Mustafa

    University of California at Berkeley and Lawrence Berkeley National Lab

  • Brad Malone

    Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Lab

  • Marvin Cohen

    Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, University of California at Berkeley and Lawrence Berkeley National Lab

  • Steven G. Louie

    U. C. Berkeley and Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Lab, University of California at Berkeley and Lawrence Berkeley National Laboratory, University of California, Berkeley and Lawrence Berkeley National Laboratory, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, UC Berkeley and Lab Berkeley National Lab