Atomistic study of zinc-blende CdS, CdSe, ZnS, and ZnSe from molecular dynamics

Benkabou, F.; Aourag, H.; Certier, M.

doi:10.1016/s0254-0584(00)00239-x

Cited by 95 publications

(71 citation statements)

References 29 publications

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“…The second was a potential described by Benkabou,36 in which the interatomic interactions are of the Tersoff form. This potential contains no explicit Coulombic interactions but has both two-body and three-body terms:…”

Section: Methodsmentioning

confidence: 99%

“…The parameters of the Tersoff potential were slightly adjusted from those originally reported by Benkabou 36 to better reproduce parameters of bulk CdSe. 33 The final parameters are listed in Table 2.…”

Section: Methodsmentioning

confidence: 99%

“…[8][9][10][11][12]16,17,35 The Rabani potential contains only two-body interactions: the Coulombic attractions and repulsions between pairs of ions, and a Lennard-Jones 6-12 attractive-repulsive interaction between each pair of ions. The second is a potential of the Tersoff type 36 that is more often used for single-component semiconductors. It contains both two-body (bond stretching and nonbonded) and three-body (bond angle bending) interaction terms.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Kelley

2016

The Journal of Chemical Physics

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“…We then compare these to Raman spectra calculated on resonance with different electron-hole states using phonon modes generated from two different empirical potentials for CdSe: the widely used Coulomb plus Lennard-Jones force field of Rabani, 42 and a modification of the covalent Tersoff-type potential developed by Benkabou et al 43 Experimental Results…”

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confidence: 99%

The “Surface Optical” Phonon in CdSe Nanocrystals

et al. 2014

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The origin of the ubiquitous low-frequency shoulder on the longitudinal optical (LO) phonon fundamental in the Raman spectra of CdSe quantum dots is examined. This feature is usually assigned as a "surface optical" (SO) phonon, but it is only slightly affected by modifying the surface through exchanging ligands or adding a semiconductor shell. Here we present excitation profile data showing that the lowfrequency shoulder loses intensity as the excitation is tuned to longer wavelengths, closer to resonance with the lowest-energy 1S e À1S 3/2 excitonic transition. Calculations of the resonance Raman spectra are carried out using a fully atomistic model with an empirical force field to calculate the phonon modes and the standard effective mass approximation envelope function model to calculate the electron and hole wave functions.When a force field of the Tersoff type is used, the calculated spectra closely resemble the experimental ones in showing mainly the higher-frequency LO phonon with 1S e À1S 3/2 resonance but showing intensity in lower-frequency features with 1P e À1P 3/2 resonance. These calculations indicate that the main LO phonon peak involves largely motion of the interior atoms, while the low-frequency shoulder is more equally distributed throughout the crystal but not surface-localized. Interestingly, very different results are obtained with the widely used Coulomb plus Lennard-Jones force field developed by Rabani, which predicts far more disordered structures and more localized phonon modes for the nanocrystals compared with the Tersoff-type potential.

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“…This analysis has been made using the procedure in the framework of the LAMMPS program [23,24]. It should be noticed that the interaction between Zn and S atoms in the penetration process of CNT into Zn-S surface was described using Tersoff many-body potential in which parameters are given in publication [27]. Interaction between Al atoms was described using embedded atom method (EAM) [28] parametrized according to Ref.…”

Section: Metal and Semiconductor Materials: Spectral Parameters Wettmentioning

confidence: 99%

Perspective of the Structuration Process Use in the Optoelectronics, Solar Energy, and Biomedicine

Каманина¹

2017

Nanomechanics

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In the current chapter, the results of the optimized organic and inorganic materials features have been presented and discussed under the conditions when the material volumetric body and their surfaces have been structured. The dramatic change of the main characteristics of the inorganic matrix which surface has been modified with oriented carbon nanotubes and additionally treated by surface electromagnetic waves has been established. The transmittance and reflection spectral change, of the micro-hardness and of the wetting angle increase have been discussed due to the covalent bonding of the carbon nanotubes with the near-surface materials layers. Analytic and molecular dynamics simulations have supported the data. The essential change of the basic macro-parameters of the organic matrix, including the liquid crystal one, via their structuration with the nano-and/or bio-objects such as the fullerenes, carbon nanotubes, shungites, quantum dots, graphene oxides, DNA has been found. The spectral, photorefractive, and photoconductive characteristics modification has been discussed due to the drastic increase of the dipole moment. The laser-induced change of the refractive index has been considered as the indicator of the basic materials macro-parameters changing. It has been predicted that a scientific knowledge and the technology advances can be useful for the solar energy, display technique, for the system to absorb the gas and impurities, for the schemes with the compacted information recording as well as for the biomedicine.

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Atomistic study of zinc-blende CdS, CdSe, ZnS, and ZnSe from molecular dynamics

Cited by 95 publications

References 29 publications

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

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

The “Surface Optical” Phonon in CdSe Nanocrystals

Perspective of the Structuration Process Use in the Optoelectronics, Solar Energy, and Biomedicine

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