Analytical bond-order potential for the Cd-Zn-Te ternary system

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Abstract

Cd-Zn-Te ternary alloyed semiconductor compounds are key materials in radiation detection and photovoltaic applications. Currently, crystalline defects such as dislocations limit the performance of these materials. Atomistic simulations are a powerful method for exploring crystalline defects at a resolution unattainable by experimental techniques. To enable accurate atomistic simulations of defects in the Cd-Zn-Te systems, we develop a full Cd-Zn-Te ternary bond-order potential. This Cd-Zn-Te potential has numerous unique advantages over other potential formulations: (1) It is analytically derived from quantum mechanical theories and is therefore more likely to be transferable to environments that are not explicitly tested. (2) A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces are explicitly considered during parameterization. As a result, the potential captures structural and property trends close to those seen in experiments and quantum mechanical calculations and provides a good description of melting temperature, defect characteristics, and surface reconstructions. (3) Most importantly, this potential is validated to correctly predict the crystalline growth of the ground-state structures for Cd, Zn, Te elements as well as CdTe, ZnTe, and Cd1-xZnxTe compounds during highly challenging molecular dynamics vapor deposition simulations. © 2012 American Physical Society.

Figures

  • TABLE I. Global and point-dependent BOP parameters.
  • TABLE II. Pair-dependent BOP parameters.
  • TABLE III. Three-body-dependent BOP parameters.
  • FIG. 1. (Color online) Normalized cohesive energies per atom for selected Zn, Te, ZnTe, and CdZn clusters. Clusters include dimer (di), chain (ch), square (sq), trimer (tri), rhombus (rhom), tetrahedron (tetra).
  • FIG. 2. (Color online) (a) Normalized cohesive energies per atom and (b) normalized volume per atom for selected Zn, Te, ZnTe, and CdZn lattices. Lattices include diamond-cubic (dc), graphite (gra), simple-cubic (sc), base-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal-close-packed (hcp), graphene (grap), γS8 (A8), face-centered-square (fcs), NaCl (B1), CsCl (B2), and wurtzite (wz).
  • FIG. 3. Normalized cohesive energies for various CdZnTe compounds.
  • FIG. 4. (Color online) Various defect energies of the ZnTe-zb phase.
  • FIG. 5. Possible surface reconstructions on (010) ZnTe-zb.

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CITATION STYLE

APA

Ward, D. K., Zhou, X. W., Wong, B. M., Doty, F. P., & Zimmerman, J. A. (2012). Analytical bond-order potential for the Cd-Zn-Te ternary system. Physical Review B - Condensed Matter and Materials Physics, 86(24). https://doi.org/10.1103/PhysRevB.86.245203

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