Low-temperature atomic assembly of stoichiometric gallium arsenide from equiatomic vapor

Murdick, Dewey; Zhou, Xiao Wang; Wadley, H.N.G.

doi:10.1016/j.jcrysgro.2005.10.006

Cited by 15 publications

(10 citation statements)

References 26 publications

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“…These observations appear consistent with related attempts to use Stillinger-Weber type of potential to model the growth of GaAs films. 47 Like many other Tersoff type potentials, Moon and Hwang's parameterization of the Tersoff potential 46 was found to incorrectly predict amorphous film growth under high growth temperature conditions where epitaxial films are normally observed to form. In the GaAs system, a Tersoff type of potential developed by Albe et al 48 has been shown to successfully predict the crystalline growth of GaAs films.…”

Section: A Interatomic Potentialsmentioning

confidence: 99%

“…In the GaAs system, a Tersoff type of potential developed by Albe et al 48 has been shown to successfully predict the crystalline growth of GaAs films. 47,49 This was accomplished by a parameter fitting that ensured the correct relative cohesive energies for the equilibrium and many metastable phases of the system. Preliminary calculations with a GaN Tersoff type of potential developed by the same group 5,45 was found to correctly predict the epitaxial growth of GaN films.…”

Section: A Interatomic Potentialsmentioning

confidence: 99%

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Atomic assembly during GaN film growth: Molecular dynamics simulations

et al. 2006

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Molecular dynamics simulations using a recently developed Ga-N Tersoff type bond order interatomic potential have been used to investigate the growth mechanisms of ͑0001͒ wurtzite GaN films from thermalized atomic gallium and nitrogen fluxes. The crystallinity and stoichiometry of the deposited wurtzite lattice structures were determined as a function of growth temperature and N:Ga flux ratio. The lattice perfection was found to improve as the growth temperature was increased to 500 K. At a fixed growth temperature, the lattice quality and stoichiometry both reached optimum as the N:Ga ratio approached a value between two and three. The optimum flux ratio increased with increasing growth temperature. These three observations are consistent with experimental studies of growth on wurtzite phase promoting substrates. The atomic assembly mechanisms responsible for these effects have been explored using time-resolved atom position images. The analysis revealed that high quality crystalline growth only occurred when off-lattice atoms ͑which are usually associated with amorphous embryos or defect complexes͒ formed during deposition were able to move to unoccupied lattice sites by thermally activated diffusion processes. The need for a high N:Ga flux ratio to synthesize stochiometric films arises because many of the nitrogen adatoms that impact N-rich ͑0001͒ GaN surfaces are re-evaporated. Reductions of the substrate temperature reduce this reevaporation and as a result, the optimum N:Ga ratio for the stoichiometric film formation ͑and best lattice perfection͒ was reduced as the growth temperature was decreased.

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Section: A Interatomic Potentialsmentioning

confidence: 99%

Section: A Interatomic Potentialsmentioning

confidence: 99%

Atomic assembly during GaN film growth: Molecular dynamics simulations

et al. 2006

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“…For scenarios where melting temperature needs to be specifically addressed, previous work often uses the homologous temperature (T /T m ) to garner important information comparable to experiments. [66][67][68] Use of a homologous temperature scales the simulated temperature by a factor of T m, exp /T m,MD , where T m,exp and T m,MD refer, respectively, to the experimental and simulated melting temperatures. The homologous temperature works well when melting temperature is known, as for the cases of CdTe and ZnTe.…”

Section: Melting Temperaturementioning

confidence: 99%

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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“…39 This potential has been employed in MD simulation studies by Murdick, Zhou, and Wadley, who investigated atomic-scale processes relevant to the low-temperature growth of highly doped GaAs crystalline films. 60 One of the more recent descriptions for GaAs is a bondorder potential based on a tight-binding description of covalent bonding. 61 This potential contains 56 parameters that were set (or fitted) to match structural properties of Ga, As, and GaAs.…”

Section: Introductionmentioning

confidence: 99%

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

et al. 2011

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We employ atomic-scale simulation methods to investigate bulk and surface properties of an analytic TersoffAbell type potential for describing interatomic interactions in GaAs. The potential is a modified form of that proposed by Albe and colleagues [Phys. Rev. B 66, 035205 (2002)] in which the cut-off parameters for the As-As interaction have been shortened. With this modification, many bulk properties predicted by the potential for solid GaAs are the same as those in the original potential, but properties of the GaAs(001) surface better match results from first-principles calculations with density-functional theory (DFT). We tested the ability of the potential to reproduce the phonon dispersion and heat capacity of bulk solid GaAs by comparing it to experiment and the overall agreement is good. In the modified potential, the GaAs(001) β2(2 × 4) reconstruction is favored under As-rich growth conditions in agreement with DFT calculations. Additionally, the binding energies and diffusion barriers for a Ga adatom on the β2(2 × 4) reconstruction generally match results from DFT calculations. These studies indicate that the potential is suitable for investigating aspects of GaAs(001) homoepitaxy.

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Low-temperature atomic assembly of stoichiometric gallium arsenide from equiatomic vapor

Cited by 15 publications

References 26 publications

Atomic assembly during GaN film growth: Molecular dynamics simulations

Atomic assembly during GaN film growth: Molecular dynamics simulations

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

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

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