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Natural Sciences Issue (English)
Date Published:
03/05/2026
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Nguyen Trong, D., Phuong, H. T., Minh Hoang, O., & Thi Duyen , T. (2026). The effect of temperature on the formation process structure of Ga0.2N0.8 semiconductor material using molecular dynamics simulation. Dong Thap University Journal of Science, Online First. https://doi.org/10.52714/dthu.ns.3182.1890
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The effect of temperature on the formation process structure of Ga0.2N0.8 semiconductor material using molecular dynamics simulation.
Main Article Content
Abstract
This paper investigates the effect of temperature on the structural formation of Ga₀.₂N₀.₈ semiconductor materials. Temperature ranges from 300 K to 20 K were studied using molecular dynamics (MD) simulation. Results obtained after cooling showed the formation of several face-centered cubic (FCC), hexagonal close-packed (HCP), body-centered cubic (BCC), and amorphous (Amor) structures. These results provide a theoretical basis for future experimental studies and guide the application of Ga–N in low-temperature electronic devices.
Keywords
Ga–N semiconductor material, temperature, total energy, structure, MD simulation
Article Details
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
References
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[16] J. Wu, E. Zhou, A. Huang, H. Zhang, M. Hu (2024) Deep-Potential Enabled Multiscale Simulation of Interfacial Thermal Transport in Boron Arsenide Heterostructures. Nature Communication, Vol.32, No.3. https://doi.org/10.1038/s41467-024-46806-7
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[19] Do, E. C., Shin, Y. H., & Lee, B. J. (2009). Atomistic modeling of III–V nitrides: Modified embedded-atom method interatomic potentials for GaN, InN, and Ga1-xInxN. Journal of Physics: Condensed Matter, 21(32), 325801. (https://doi.org/10.1088/0953-8984/21/32/325801)
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[21] Nguyen Trong, D., & Cao Long, V. (2021). Factors affecting the depth of the Earth’s surface on the heterogeneous dynamics of Cu1-xNix alloy (x = 0.1, 0.3, 0.5, 0.7, 0.9) by molecular dynamics simulation. Materials Today Communications, 29, 102812. (https://doi.org/10.1016/j.mtcomm.2021.102812)
[22] Verlet, L. (1967). Computer “experiments” on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Physical Review, 159, 98–103.
[23] Ali, R., & Kamran, B. (2017). Identification of crystal structures in atomistic simulation by predominant common neighborhood analysis. Computational Materials Science, 126, 182–190. (https://doi.org/10.1016/j.commatsci.2016.09.027)
[24] Hoover, W. G. (1985). Canonical dynamics: Equilibrium phase-space distributions. Physical Review A, 31, 1695–1697. (https://doi.org/10.1103/PhysRevA.31.1695)
[25] Nose, S. (1984). A unified formulation of the constant temperature molecular dynamics methods. Journal of Chemical Physics, 81, 511–519. (https://doi.org/10.1063/1.447334)
[2] Zhi Zhang, Zhen Zhang, Y. Wang (2025). Effect of temperature on the nanoindentation behavior of single crystal GaN by molecular dynamics simulations. Journal of Applied Physics. Vacum 239:114423. http://dx.doi.org/10.1016/j.vacuum.2025.114423
[3] J. Yang, Y. Sun, B. Xu. (2025). I Impact of point defects on the thermal conductivity of GaN studied using machine-learned potentials. Physical Review B 111 104112. https://doi.org/10.1103/PhysRevB.111.104112.
[4] R. Cusco and N. Dom. (2015) Anharmonic phonon decay in cubic GaN. Physical review B 92, 075206. http://dx.doi.org/10.1103/PhysRevB.92.075206
[5] J. Piechota, S. Kru, I. Grzegory. (2023) Melting versus Decomposition of GaN: Ab Initio Molecular Dynamics Study and Comparison to Experimental Data. Chemistry Material. Vol 35, 7694-7707. https://doi.org/10.1021/acs.chemmater.3c01477
[6] J. Guo, J. Chen, Y. Wang (2020) Temperature effect on mechanical response of c-plane monocrystalline gallium nitride in nanoindentation: A molecular dynamics study. Ceramics International. Vol 46, 8, Part B, 12586-12694. https://doi.org/10.1016/j.ceramint.2020.02.035
[7] T. Gao, K. Li, Y. Li (2018) Crystalline structures and defects in liquid GaN during rapid cooling processes. Materials Science in Semicondutor Processing. Vol 74, 6-50. https://doi.org/10.1016/j.mssp.2017.09.035
[8] M. Ishimaru, S. Munetoh, T. Motooka (1997) Generation of amorphous silicon structures by rapid quenching: A molecular-dynamics study. Physical Review Journals. Vol 56, 15133. DOI: https://doi.org/10.1103/PhysRevB.56.15133
[9] B. Cai, D. Drab (2011) Properties of amorphous GaN from first-principles simulations. Physical. Review. B 84, 075216. http://dx.doi.org/10.1103/PhysRevB.84.075216
[10] Ambacher, O. (Ed.). (1999). Properties of gallium nitride. INSPEC, The Institution of Electrical Engineers, 13–14.
[11] Dung Nguyen Trong, Tuan Tran Quoc, Ştefan Ţălu, (2026). Simulation study of structural, phase transition, and glass transition behavior in Ga 1-x In x alloys (x = 0.2–0.8), Physica B, 727, 418271, https://doi.org/10.1016/j.physb.2026.418271
[12] Z.Liang, A. Jain, J.H. Mac Gaughey (2015) Molecular simulations and lattice dynamics determination of Stillinger-Weber GaN thermal conductivity. Journal of Applied Physics. 118, 125104. https://doi.org/10.1063/1.4931673
[13] Ştefan Ţălu, Dung Nguyen Trong, Lam Vu Truong, (2025), The power of simulation: Exploring binary alloys for next-generation applications, Journal of Nanomaterials and Applications, 1(1), 1–16. https://doi.org/10.65273/hhit.jna.2025.1.1.1-16
[14] W. H. Moon, H. J. Hwang (2003) Structural and thermodynamic properties of GaN: a molecular dynamics simulation. Physics Letters A. Vol 315 Issues 3-4, 319-324. https://doi.org/10.1016/S0375-9601(03)01039-9
[15] X. W. Zhou, R.E. Jones, K. Chu (2017) Polymorphic improvement of Stillinger-Weber potential for InGaN. Jounal of Applied Physics. 122, 235703.
https://doi.org/10.1063/1.5001339
[16] J. Wu, E. Zhou, A. Huang, H. Zhang, M. Hu (2024) Deep-Potential Enabled Multiscale Simulation of Interfacial Thermal Transport in Boron Arsenide Heterostructures. Nature Communication, Vol.32, No.3. https://doi.org/10.1038/s41467-024-46806-7
[17] Chen, M., Zhang, Y., Wang, J., Wang, Y., & Zhang, H. (2018). Molecular dynamics simulation of nanoindentation of cubic GaN thin film with different crystal orientations. Nanomaterials, 8(10), 856.
[18] Karaaslan, Y., Yapicioglu, H., & Sevik, C. (2020). Assessment of thermal transport properties of group III nitrides: A classical molecular dynamics study with transferable Tersoff type interatomic potentials. Physical Review Applied, 13(3), 034027.
[19] Do, E. C., Shin, Y. H., & Lee, B. J. (2009). Atomistic modeling of III–V nitrides: Modified embedded-atom method interatomic potentials for GaN, InN, and Ga1-xInxN. Journal of Physics: Condensed Matter, 21(32), 325801. (https://doi.org/10.1088/0953-8984/21/32/325801)
[20] Do, E. C., Shin, Y.-H., & Lee, B.-J. (2009). Atomistic modeling of III–V nitrides: Modified embedded-atom method interatomic potentials for GaN, InN, and Ga1-xInxN. Journal of Physics: Condensed Matter, 21, 325801. (https://doi.org/10.1088/0953-8984/21/32/325801)
[21] Nguyen Trong, D., & Cao Long, V. (2021). Factors affecting the depth of the Earth’s surface on the heterogeneous dynamics of Cu1-xNix alloy (x = 0.1, 0.3, 0.5, 0.7, 0.9) by molecular dynamics simulation. Materials Today Communications, 29, 102812. (https://doi.org/10.1016/j.mtcomm.2021.102812)
[22] Verlet, L. (1967). Computer “experiments” on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Physical Review, 159, 98–103.
[23] Ali, R., & Kamran, B. (2017). Identification of crystal structures in atomistic simulation by predominant common neighborhood analysis. Computational Materials Science, 126, 182–190. (https://doi.org/10.1016/j.commatsci.2016.09.027)
[24] Hoover, W. G. (1985). Canonical dynamics: Equilibrium phase-space distributions. Physical Review A, 31, 1695–1697. (https://doi.org/10.1103/PhysRevA.31.1695)
[25] Nose, S. (1984). A unified formulation of the constant temperature molecular dynamics methods. Journal of Chemical Physics, 81, 511–519. (https://doi.org/10.1063/1.447334)