Monte Carlo study of the liquid CdTe surface

Zq, Wang; Stroud, D.; Aj, Markworth

doi:10.1103/physrevb.40.3129

Cited by 63 publications

(47 citation statements)

References 7 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: 53%

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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: 53%

“…diffusion energy barrier) but not directly for the melting temperature. As demonstrated with SW potentials, 35 it is possible to capture thermodynamic and kinetic properties of condensed matters without capturing the melting temperature. [63][64][65] Hence, our BOP can be reliably used to study condensed matters.…”

Section: Melting Temperaturementioning

confidence: 99%

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

et al. 2012

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“…These have been employed chiefly in molecular dynamics simulations of processes such as surface reconstruction and phase transitions, [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] but there has also been interest in using empirical potentials to calculate the geometries and vibrations of semiconductor nanocrystals ("quantum dots" when nearly spherical). [20][21][22][23][24][25][26][27][28] Our group has been using quantitative resonance Raman intensity analysis to probe electron-phonon coupling in 4 CdSe-containing quantum dots (QDs), [29][30][31][32][33] and full interpretation of these data requires knowledge of the phonon frequencies and modes.…”

Section: Introductionmentioning

confidence: 99%

Comparison of three empirical force fields for phonon calculations in CdSe quantum dots

Kelley

2016

The Journal of Chemical Physics

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Three empirical interatomic force fields are parametrized using structural, elastic, and phonon dispersion data for bulk CdSe and their predictions are then compared for the structures and phonons of CdSe quantum dots having average diameters of ~2.8 and ~5.2 nm (~410 and ~2630 atoms, respectively). The three force fields include one that contains only twobody interactions (Lennard-Jones plus Coulomb), a Tersoff-type force field that contains both two-body and three-body interactions but no Coulombic terms, and a Stillinger-Weber type force field that contains Coulombic interactions plus two-body and three-body terms. While all three force fields predict nearly identical peak frequencies for the strongly Raman-active "longitudinal optical" (LO) phonon in the quantum dots, the predictions for the width of the Raman peak, the peak frequency and width of the infrared absorption peak, and the degree of disorder in the structure are very different. The three force fields also give very different predictions for the variation in phonon frequency with radial position (core versus surface).The Stillinger-Weber plus Coulomb type force field gives the best overall agreement with available experimental data.3

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“…No phase transition is observed. A Stillinger-Weber (SW) type potential is used to describe the interatomic interactions in the CdTe atomic system [33]. The SW potential is known to provide reasonable tracking of different phases of CdTe [34].…”

Section: Computational Frameworkmentioning

confidence: 99%

Deformation-induced blueshift in emission spectrum of CdTe quantum dot composites

Xiao

Fang

Bai

et al. 2017

Composites Part B: Engineering

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a b s t r a c tPolymer or glass films impregnated with quantum dots (QDs) have potential applications for mesoscale stress/strain sensing in the interior of materials under mechanical loading. One requirement in the development of such nanocomposite sensor materials is the establishment of calibrated relations between shifts in the emission spectrum of QD systems and the input stress/strain on the composites. Here, we use a multiscale computational framework to quantify the strain-dependent blueshift in the emission spectrum of CdTe QDs uniformly distributed in a matrix material under loading of a range of strain triaxiality. The framework, which combines the finite element method, molecular dynamics simulations and the empirical tight-binding method, captures the QD/matrix interactions, possible deformationinduced phase transformations and strain-dependent band structures of the QDs. Calculations reveal that the response of the QDs is strongly dependent on state of input strain. Under hydrostatic compression, the blueshift increases monotonically with strain. Under compression with lateral/axial strain ratios between 0.0 and 0.5, the blueshift initially increases, reaches a peak at an intermediate strain, and subsequently decreases with strain. This trend reflects a competition between increases in the energy levels associated with the conduction and valence bands of the QDs. The deformation-induced blueshift is also found to be dependent on QD orientations. The averaged blueshift over all orientations for the composite under uniaxial strain condition explains the blueshift variation trend observed in laser-driven shock compression experiments. Based on the simulation result, guidelines for developing QD composites as stress/strain sensing materials are discussed.

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Monte Carlo study of the liquid CdTe surface

Cited by 63 publications

References 7 publications

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

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

Comparison of three empirical force fields for phonon calculations in CdSe quantum dots

Deformation-induced blueshift in emission spectrum of CdTe quantum dot composites

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