First principles study of phosphorus and boron defects in Si-XII

ORAL

Abstract

We present a first-principles study of phosphorus and boron substitutional defects in Si-XII, a polytype of silicon in the R8 structure. Recent results from nanoindentation experiments reveal that this phase is semiconducting and has the interesting property that it can be doped n- and p-type at room temperature without an annealing step. We examine the formation energies of the B and P defects at the two distinct atomic sites in the R8 structure. We also calculate the thermodynamic transition levels of each defect in its relevant charge states.

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Authors

  • Brad D. Malone

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

  • Marvin L. Cohen

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