| AVS 57th International Symposium & Exhibition | |
| Surface Science | Monday Sessions |
| Session SS2+EM-MoM |
| Session: | Semiconductor Surfaces and Interfaces |
| Presenter: | J.C. Thomas, The University of Michigan, Ann Arbor |
| Authors: | J.C. Thomas, The University of Michigan, Ann Arbor J. Mirecki Millunchick, The University of Michigan, Ann Arbor N.A. Modine, Sandia National Laboratories A. Van der Ven, The University of Michigan, Ann Arbor |
| Correspondent: | Click to Email |
Comprehensive descriptions of surface atomic structure have been developed over the years for a wide range of metals and covalent crystals, but this understanding has typically been obtained only after extensive trial and error. Unfortunately, experimental and theoretical characterization of surfaces is complicated significantly in systems that can exhibit metastable surface reconstructions or in alloy systems, where atomic size mismatch and lattice mismatch strains play an important role and can give rise to phase coexistence. Clearly, a systematic and rigorous approach to determining surface structure is needed in order to explore surface phenomena in alloy systems or away from equilibrium. We have developed an approach that uses prior knowledge about the surface atomic structure of a pure system, along with first principles energy calculations and statistical mechanical methods, to systematically and efficiently explore new ground-state and near-stable surface reconstructions, finite temperature behavior, and alloying effects. We describe the automated generation of III-V (001) surface reconstruction candidates in the group V-rich regime and discuss how our approach is used to study the complex surface structure of the InxGa1-xAs (001) alloy, which exhibits nanoscale coexistence domains and where an unexplained (nx3) reconstruction is observed over a wide range of conditions.