Molecular Dynamics Simulation of MBE Growth of CdTe/ZnTe/Si

Zhang, Zhenli; Chatterjee, Anindya; Grein, C. H.; Ciani, Anthony J.; Chung, Peter

doi:10.1007/s11664-010-1422-y

Cited by 6 publications

(5 citation statements)

References 62 publications

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“…Without involving iterative vapor deposition tests in parameterization, literature Tersoff potentials often incorrectly predict amorphous growth. 15,33,34 The Cd-ZnTe BOP developed here retains the fidelity of the Cd-Te binary BOP, 16 which broadly improves over the literature SW 35,36 and Tersoff 33 types of Cd-Te potentials. It also represents the development of BOP in a ternary system.…”

Section: Evaluation Of the Potentialmentioning

confidence: 59%

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

et al. 2012

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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 Cd 1−x Zn x Te compounds during highly challenging molecular dynamics vapor deposition simulations.

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Section: Evaluation Of the Potentialmentioning

confidence: 59%

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

et al. 2012

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“…Other than the Cd–Zn–Te BOP ,, and the Zn–Cd–Hg–S–Se–Te SW potentials we developed, there is a literature SW potential , and a literature Tersoff-type potential developed for CdTe. No other literature potentials exist that include all the three elements Cd, Te, and Se.…”

Section: Evaluation Of the Potentialmentioning

confidence: 99%

“…No other literature potentials exist that include all the three elements Cd, Te, and Se. Detailed studies ,,, have been performed to compare literature SW , and Tersoff-type Cd–Te potentials with BOP. These studies indicate that the literature SW potential is sufficiently well parametrized for stoichiometric CdTe compound whereas the literature Tersoff-type potential is not sufficiently well parametrized for either Cd and Te elements or CdTe compound.…”

Section: Evaluation Of the Potentialmentioning

confidence: 99%

“…Detailed studies ,,, have been performed to compare literature SW , and Tersoff-type Cd–Te potentials with BOP. These studies indicate that the literature SW potential is sufficiently well parametrized for stoichiometric CdTe compound whereas the literature Tersoff-type potential is not sufficiently well parametrized for either Cd and Te elements or CdTe compound. The Cd–Te component of our Zn–Cd–Hg–S–Se–Te SW potential slightly improves on the overall property trends and significantly improves on the Cd property trends over the literature Cd–Te SW potential. , Hence, our Zn–Cd–Hg–S–Se–Te SW potential represents the most rigorous current standard for non-BOP Cd–Te potentials .…”

Section: Evaluation Of the Potentialmentioning

confidence: 99%

“…Detailed studies 2,4,11,12 have been performed to compare literature SW 28,29 and Tersoff-type 30 Cd−Te potentials with BOP. These studies indicate that the literature SW potential 29 is sufficiently well parametrized for stoichiometric CdTe compound whereas the literature Tersoff-type potential 30 1 for cohesive energy per atom and in Figure 2 for atomic volume. Because the volume for clusters is not well-defined, we simply use the hard sphere model to define atomic volume Ω from bond length r as Ω = (4/3)π(r/2) 3 .…”

Section: Evaluation Of the Potentialmentioning

confidence: 99%

See 2 more Smart Citations

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

Zhou¹,

Foster²,

Swol³

et al. 2014

J. Phys. Chem. C

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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., In x Ga 1−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 clusters, 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 CdTe 1−x Se x 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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Clusters of Coarse-Grained Water Molecules

Farrell¹,

Wales²

2014

J. Phys. Chem. A

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Global optimization for molecular clusters can be significantly more difficult than for atomic clusters because of the coupling between orientational and translational degrees of freedom. A coarse-grained representation of the potential can reduce the complexity of this problem, while retaining the essential features of the intermolecular interactions. In this study, we use a basin-hopping algorithm to locate putative global minima for clusters of coarse-grained water molecules modeled using a monatomic water potential for cluster sizes 3 ≤ N ≤ 55. We characterize these structures and identify structural trends using ideas from graph theory. The agreement with atomistic results and experiment is rather patchy, which we attribute to the tetrahedral bias in the three-body potential that results in too few nearest neighbor contacts and premature emergence of bulk-like structure. In spite of this issue, the results offer further useful insight into the relationship between the structure of clusters and bulk phases, and the mathematical form of a widely used model potential.

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Molecular Dynamics Simulation of MBE Growth of CdTe/ZnTe/Si

Cited by 6 publications

References 62 publications

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

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

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

Clusters of Coarse-Grained Water Molecules

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