Application of Hybrid Functionals to Semiconductor Surfaces

ORAL

Abstract

Hybrid functionals within Generalized Kohn Sham formalism have been shown to give good band gaps for semiconductors and small band gap insulators, when a particular mixing of nonlocal exchange is included. We explore the use of hybrid functionals for semiconductor surfaces. Semiconductor surfaces often have multiple band gaps - the bulk-state gaps and surface-state gaps - which can be quite different. This study examines the applicability of hybrid functionals for such systems. In particular, we focus on diamond and silicon and their (100) and (111) surfaces, where surface states exist and are known to have lower band gaps. We employ the hybrid functionals - PBE0, HSE and B3LYP - to examine the structural and electronic properties of these surfaces. \\[0pt] This work was supported by NSF under DMR-0551195 and DMR07-05941, and the US DOE under DE-FG02-06ER46286, DE-FG02-06ER15760 and DE-AC02-05CH11231. Computer time was provided by NERSC and Teragrid.

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Authors

  • Manish Jain

    University of Texas, Austin and Department of Physics, University of California, Berkeley, University of California, Berkeley, CA

  • James Chelikowsky

    The University of Texas at Austin, University of Texas at Austin, University of Texas, Austin, University of Texas, Austin, TX, UT Austin, University of Texas

  • Steven G. Louie

    The department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, UC Berkeley, Lawrence Berkeley National Labratory, University of California Berkeley, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, Department of Physics, University of California, Berkeley and Lawrence Berkeley National Laboratory, Department of Physics, University of California at Berkeley and Materials Sciences Division of Lawrence Berkeley National Laboratory, University of California, Berkeley, University of California at Berkeley and Lawrence Berkeley National Lab