Analytical Bond-Order Potential for the Cd-Te-Se Ternary System

XW Zhou and ME Foster and FB van Swol and JE Martin and BM Wong, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 20661-20679 (2014).

DOI: 10.1021/jp505915u

CdTe/CdSe core/shell structured quantum dots do not suffer from the defects typically seen in lattice-mismatched films and can therefore lead to improved solid-state lighting devices as compared to the multilayered structures (e.g., InxGa1-x,N/GaN). To achieve these devices, however, the quantum dots must be optimized with respect to the structural details at an atomistic level. Molecular dynamics simulations are effective for exploring nano structures at a resolution unattainable by experimental techniques. To enable accurate molecular dynamics simulations of CdTe/CdSe core/shell structures, we have developed a full Cd-Te-Se ternary bond-order potential based on the analytical formalisms derived from quantum mechanical theories by Pettifor et al. A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small dusters, bulk lattices, defects, and surfaces are explicitly considered during potential parametrization. More importantly, enormous iterations are performed to strictly ensure that our potential can simulate the correct crystalline growth of the ground- state structures for Cd, Te, and Se elements as well as CdTe, CdSe, and CdTe1-xSex compounds during molecular dynamics vapor deposition simulations. Extensive test simulation results clearly indicate that our new Cd-Te-Se potential has unique advantages over the existing literature potential involving Cd, Te, and Se elements.

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