Investigation of vacancy defects and temperature effects on the GaN bombarding with argon atoms: Molecular dynamics simulation

Hosseini, Ahmad; Nasrabadi, M.N.

doi:10.1016/j.matchemphys.2021.124854

Cited by 6 publications

(6 citation statements)

References 37 publications

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“…See Table 1 for specific parameter settings. Periodic boundary conditions were applied along the x-and y-directions for the simulation system, while fixed boundary conditions were used along the z-direction [20,42,43]. The entire simulation process can be divided into three stages.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…Still, a significant combination of vacancies co-occurred, called pseudo-metallic behavior (PMB). Hosseini et al [ 20 ] used MD simulations to study the defect and temperature effects of Ar atom bombardment on GaN. The results showed that as the temperature increased from 300 K to 350 K, the atomic loss in GaN increased, and the atomic mechanical stability decreased.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Study on the Mechanism of Gallium Nitride Radiation Damage by Alpha Particles

2023

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In special applications in nuclear reactors and deep space environments, gallium nitride detectors are subject to irradiation by α-particles. Therefore, this work aims to explore the mechanism of the property change of GaN material, which is closely related to the application of semiconductor materials in detectors. This study applied molecular dynamics methods to the displacement damage of GaN under α-particle irradiation. A single α-particle-induced cascade collision at two incident energies (0.1 and 0.5 MeV) and multiple α-particle injections (by five and ten incident α-particles with injection doses of 2 × 1012 and 4 × 1012 ions/cm2, respectively) at room temperature (300 K) were simulated by LAMMPS code. The results show that the recombination efficiency of the material is about 32% under 0.1 MeV, and most of the defect clusters are located within 125 Å, while the recombination efficiency of 0.5 MeV is about 26%, and most of the defect clusters are outside 125 Å. However, under multiple α-particle injections, the material structure changes, the amorphous regions become larger and more numerous, the proportion of amorphous area is about 27.3% to 31.9%, while the material’s self-repair ability is mostly exhausted.

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Section: Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study on the Mechanism of Gallium Nitride Radiation Damage by Alpha Particles

2023

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“…The kinetic energy of these two types of Ar atoms is relatively low and therefore has little impact on the growth of GaN. The Lennard-Jones potential is employed to describe the interaction between Ar atoms themselves and between Ar atoms and GaN, and the potential function is described as [26]:…”

Section: Simulation and Experimental Detailsmentioning

confidence: 99%

“…The parameters for lennardjones potential employed to describe the interaction between Ar atoms themselves and between Ar atoms and GaN[26].…”

mentioning

confidence: 99%

Molecular dynamics simulations and experimental studies on low-temperature growth of GaN

Li,

Luo,

Wang

et al. 2024

Mater. Res. Express

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Growth mechanisms of (0001) wurtzite GaN films at low temperature are investigated by molecular dynamics simulations and experiments. The crystallization properties of GaN films deteriorate dramatically at low temperature due to the limited energy available for atomic surface migration and incorporation into the perfect lattice sites. In our simulation, growth interruption stage is periodically introduced and the as-deposited GaN films are treated with energy-carrying argon ions at this stage. The surface atoms located at the weak binding sites can acquire energy from the argon ions for secondary migration and incorporation into the perfect lattice sites. As a result, the crystallization properties of GaN films are significantly improved. GaN films are experimentally grown on sputtered AlN/sapphire substrates at 600℃ via inductively coupled plasma metal organic chemical vapor deposition along with periodic argon plasma treatment. The as-deposited film acquires energy from the plasma, leading to significant improvement of the crystalline properties. The surface morphology of the GaN film demonstrates a noticeable smoothing effect, with an evident increase in grain size from submicron to micron level. Additionally, GaN film with the optimized surface morphology exhibits high c-axis and in-plane orientations, and the full width half maximums of (002) and (102) x-ray diffraction rocking curves are 0.25° and 0.32°, respectively. These results provide effective guidance for the growth of GaN films at low temperature.

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“…Molecular dynamics (MD) simulations were widely used to study the mechanical behaviour of materials and thermally activated evolution of structures [14][15][16][17]. MD simulations were performed on the κ of GaN in recent years, such as temperature, dimension, and film width [18,19], but research on the thermal conductivity of In x Ga 1-x N yet explores. A complete information spanning the whole stoichiometricity is highly critical for the electronic and energy applications and act as the motivation of our current study.…”

Section: Introductionmentioning

confidence: 99%

Size and stoichiometric dependence of thermal conductivities of In Ga N: A molecular dynamics study

Wang¹,

Yan²,

Yan³

et al. 2022

Computational Materials Science

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Investigation of vacancy defects and temperature effects on the GaN bombarding with argon atoms: Molecular dynamics simulation

Cited by 6 publications

References 37 publications

Molecular Dynamics Study on the Mechanism of Gallium Nitride Radiation Damage by Alpha Particles

Molecular Dynamics Study on the Mechanism of Gallium Nitride Radiation Damage by Alpha Particles

Molecular dynamics simulations and experimental studies on low-temperature growth of GaN

Size and stoichiometric dependence of thermal conductivities of In Ga N: A molecular dynamics study

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