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, microstructure, molecular dynamics, temperature, total energy
Article Details
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
References
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Cai, B., and Drabold, D.A. (2011). “Properties of Amorphous GaN from First-Principles Simulations.” Phys. Rev. B 84(7): 075216.
https://doi.org/10.1103/PhysRevB.84.075216.
Chen, C., Haitao, L., Henggao, X., and Xianghe, P. (2018). “Molecular Dynamics Simulation on B3-GaN Thin Films under Nanoindentation.” Nanomaterials 8(10): 856. https://doi.org/10.3390/nano8100856.
Cuscó, R,N., Domènech, A., Novikov, S., Foxon, C.T. and Artús, L. (2015). “Anharmonic Phonon Decay in Cubic GaN.” Phys. Rev. B 92(7): 075206. https://doi.org/10.1103/PhysRevB.92.075206.
Do, E.C., Young, H.S., and Byeong, J.L. (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.
Gao, T., Kaiwen, L., Yidan, L., Xuechen, H., Lei, R., Xiangyang, L., and Quan, X. (2018). “Crystalline Structures and Defects in Liquid GaN during Rapid Cooling Processes.” Materials Science in Semiconductor Processing 74: 46–50. https://doi.org/10.1016/j.mssp.2017.09.035.
Guo, J., Chen, J., and Wang, Y. (2020). “Temperature Effect on Mechanical Response of C-Plane Monocrystalline Gallium Nitride in Nanoindentation: A Molecular Dynamics Study.” Ceram. Int. 46(8): 12686–12694. https://doi.org/10.1016/j.ceramint.2020.02.035.
Hoover, W.G. (1985). “Canonical Dynamics: Equilibrium Phase-Space Distributions.” Phys. Rev. A 31(3): 1695–97. https://doi.org/10.1103/PhysRevA.31.1695.
Ishimaru, Manabu, Shinji Munetoh, and Teruaki Motooka. (1997). “Generation of Amorphous Silicon Structures by Rapid Quenching: A Molecular-Dynamics Study.” Phys. Rev. B 56(23): 15133–38. https://doi.org/10.1103/PhysRevB.56.15133.
Karaaslan, Y., Haluk, Y., and Cem, S. (2020). “Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials.” Phys. Rev. Appl. 13(3): 34027. https://doi.org/10.1103/PhysRevApplied.13.034027.
Liang, Z., Ankit, J., Alan, J.H.M., and Pawel, K. (2015). “Molecular Simulations and Lattice Dynamics Determination of Stillinger-Weber GaN Thermal Conductivity.” Journal of Applied Physics 118(12): 125104. https://doi.org/10.1063/1.4931673.
Moon, W.H., and Ho, J.H. (2003). “Structural and Thermodynamic Properties of GaN: A Molecular Dynamics Simulation.” Physics Letters A 315(3): 319–24. https://doi.org/10.1016/S0375-9601(03)01039-9.
Nosé, S. (1984). “A Unified Formulation of the Constant Temperature Molecular Dynamics Methods.” The Journal of Chemical Physics 81(1): 511–19. https://doi.org/10.1063/1.447334.
Piechota, J., Stanisław, K., Bohdan, S., Petro, S., Sylwester, P., and Izabella, G. (2023). “Melting versus Decomposition of GaN: Ab Initio Molecular Dynamics Study and Comparison to Experimental Data.” Chemistry of Materials 35(18): 7694–7707. https://doi.org/10.1021/acs.chemmater.3c01477.
Qiu, Y.Q., Wei, Y.C., Long, J.L, Jun, J.Y, Jie, W., and Qin, Z. (2017). “Structural, Electronic Properties with Different Terminations for Fluorapatite (001) Surface: A First-Principles Investigation.” Computational Materials Science 126: 132–38. https://doi.org/10.1016/j.commatsci.2016.09.027.
Ştefan, Ţ., Trong, D.N., Lam, V.T. (2025). “The Power of Simulation: Exploring Binary Alloys for next-Generation Applications” Journal of Nanomaterials and Applications (JNA) 1(1): 1–16. https://doi.org/10.65273/hhit.jna.2025.1.1.1-16.
Trong, D.N., and Van, C.L. (2021). “Factors Affecting the Depth of the Earth’s Surface on the Heterogeneous Dynamics of Cu1−x Nix Alloy, x = 0.1, 0.3, 0.5, 0.7, 0.9 by Molecular Dynamics Simulation Method.” Materials Today Communications 29: 102812. https://doi.org/10.1016/j.mtcomm.2021.102812.
Trong, D.N., Tuan, T.Q., and Ştefan, Ţ. (2026). “Simulation Study of Structural, Phase Transition, and Glass Transition Behavior in Ga1-xInx Alloys (x = 0.2–0.8).” Physica B: Condensed Matter 727: 418271. https://doi.org/10.1016/j.physb.2026.418271.
Verlet, L. 1967. “Computer ‘Experiments’ on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules.” Phys. Rev. 159(1): 98–103. https://doi.org/10.1103/PhysRev.159.98.
Wei, B., Li, Y., Wang, L., Kai, W., Qiyang, S., Xiaolong, Y., Douglas, L.A., et al. (2024). “High-Order Phonon Anharmonicity and Thermal Conductivity in GaN.” Phys. Rev. B. 109(15): 155204. https://doi.org/10.1103/PhysRevB.109.155204.
Wu, J., Zhou, E., An, H., Zhang, H., Ming, H., and Guangzhao, Q. (2024). “Deep-Potential Enabled Multiscale Simulation of Gallium Nitride Devices on Boron Arsenide Cooling Substrates.” Nature Communications 15(1): 2540. https://doi.org/10.1038/s41467-024-46806-7.
Yang, J., Sun, Y., and Ben. X. (2025). “Impact of Point Defects on the Thermal Conductivity of GaN Studied Using Machine-Learned Potentials.” Phys. Rev. B 111(10): 104112. https://doi.org/10.1103/PhysRevB.111.104112.
Zhang, Z., Zhenqiao, Z., Yingying, W., Zerui, Z., Zhonghan, Y., Wenjuan, X., Dan, Z., et al. (2025). “Effect of Temperature on the Nanoindentation Behavior of Single Crystal GaN by Molecular Dynamics Simulations.” Vacuum 239: 114423. https://doi.org/10.1016/j.vacuum.2025.114423.
Zhou, X.W., Jones, R.E. and Chu, K. (2017). “Polymorphic Improvement of Stillinger-Weber Potential for InGaN.” Journal of Applied Physics 122(23): 235703. https://doi.org/10.1063/1.5001339.