Structural characterization of III–V zinc blende compound semiconductors using Monte Carlo simulations

Rathi, Punit; Sikder, Sanjib; Adhikari, Jhumpa

doi:10.1016/j.commatsci.2012.07.006

Cited by 9 publications

(9 citation statements)

References 32 publications

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“…Simulations, performed with the classic MMC algorithm, i.e. with η = 1.0, were found to be comparable with the values in [8]. All obtained data points clearly indicate a significant improvement compared with previously published data.…”

Section: Comparison For Different Iii–v Materialssupporting

confidence: 78%

“…The structural properties of common elemental and III-V semiconductors, which crystallise in a diamond or zincblende lattice, can be modelled at an atomistic level using the Tersoff potential, where parameter sets are readily available [5][6][7][8]. These potentials were also proven to be reliable regarding the elastic behaviour or bond length distributions in binary compounds as well as random and spontaneously ordered ternary structures [9][10][11][12].…”

mentioning

confidence: 99%

“…Most structural modelling works only deal with a constant temperature of either 0 or 300 K, but do not take thermal expansion and the resulting strain into account. Some works, which investigated the temperature dependence of III-V materials using Tersoff potentials, revealed a significant overestimation of the thermal expansion coefficients compared with the respective experimental values [8]. Yet an accurate description of thermal expansion and strain is imperative for the implementation of diffusion or epitaxial growth processes on an atomistic level.…”

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confidence: 99%

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Thermal expansion of III–V materials in atomistic models using empirical Tersoff potentials

Detz

2015

Electron. lett.

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A method to achieve realistic values for the thermal expansion coefficient in atomistic simulations of III-V materials using empirical Tersoff potentials is reported. The acceptance criterion of the Metropolis Monte Carlo algorithm that is used to relax the structures is modified to suppress exceedingly high thermal expansion, which has previously been observed for Tersoff potentials of III-V materials.

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Section: Comparison For Different Iii–v Materialssupporting

confidence: 78%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Thermal expansion of III–V materials in atomistic models using empirical Tersoff potentials

Detz

2015

Electron. lett.

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“…The empirical interaction potential form was proven to be reliable for binary III-V materials [D. Powell et al (2007); P. Rathi et al (2012)]. However, ternary alloys which can be lattice-matched to InP substrates, recently gained technological relevance for a wide range of applications [C.R.…”

Section: Introductionmentioning

confidence: 98%

“…Since effects like interface roughness scattering or dopant migration can influence the characteristics of electronic devices significantly, optimized models, which include an accurate The structural model, presented in this work, is suitable for III-V semiconductor materials, which are applied in a wide range of electronic and optoelectronic devices. The empirical interaction potential form was proven to be reliable for binary III-V materials [D. Powell et al (2007); P. Rathi et al (2012)]. However, ternary alloys which can be lattice-matched to InP substrates, recently gained technological relevance for a wide range of applications [C.R.…”

Section: Introductionmentioning

confidence: 98%

Metropolis Monte Carlo based Relaxation of Atomistic III-V Semiconductor Models

Detz

Strasser

2015

IFAC-PapersOnLine

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We present atomistic simulations of III-V semiconductor materials. These provide an effective way to investigate structural properties of semiconductors at a nanometric scale. The crystal structure is relaxed using a Metropolis Monte Carlo scheme, where chemical bonds are described through empirical interaction potentials. The method provides a simplified structural model, which allows to determine elastic properties like the bulk and shear modulus with errors around 5 and 10 %. Simulations on random alloys led to a composition-dependent bimodal bond length distribution, stemming from the constituent binary compounds, which was also observed experimentally. In contrast to this, CuPt-ordered structures, which can form spontaneously during epitaxial processes, were shown to exhibit a distinct fourfold bond length pattern leading to built-in strain. The Metropolis Monte Carlo approach also allows modelling at higher temperatures. The asymmetry of the empirical potential function leads to thermal expansion, although this effect is in general overestimated due to the missing Coulomb interaction, which is characteristic of III-V materials.

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Stability of rolled-up GaAs nanotubes

et al. 2017

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This work presents a theoretical study of gallium arsenide (GaAs) nanotubes obtained from the (100), (110) and (111) crystal planes of zincblende structure in order to evaluate the electronic properties. The DFT/B3LYP/6-31G method was used to predict structures and stabilities. It was found that nanotubes from the (110) crystal plane tended to be the most stable. The results for average diameter and bond length obtained for optimized nanotube geometries show that nanotubes constructed from the (100) plane have a hyperbolic format, while (110) or (111) nanotubes have a conical format. This difference in relation to geometry introduces regions with different charge concentrations along the tube. From the calculated values for the gap it follows that increasing the number of atoms per layer causes a displacement of the frontier orbitals with a reduction in the gap, yielding characteristics of a semiconductor material.

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Structural characterization of III–V zinc blende compound semiconductors using Monte Carlo simulations

Cited by 9 publications

References 32 publications

Thermal expansion of III–V materials in atomistic models using empirical Tersoff potentials

Thermal expansion of III–V materials in atomistic models using empirical Tersoff potentials

Metropolis Monte Carlo based Relaxation of Atomistic III-V Semiconductor Models

Stability of rolled-up GaAs nanotubes

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