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.
*This work was supported by National Science Foundation Grant No. DMR10-1006184 and the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by the DOE at LBNL's NERSC facility.
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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
