Email this article STRUCTURAL EVOLUTION OF GaN 2D MATERIALS: INSIGHTS FROM MOLECULAR DYNAMICS STUDY
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Received: 01/05/22 Revised: 31/05/22 Published: 31/05/22Authors
1. Mai Van Dung
, Thu Dau Mot University2. Tran Thanh Dung, Thu Dau Mot University
3. Doan Thi Thanh, Thu Dau Mot University
4. Nguyen Van Yen, Duy Tan University
5. Thidakham Nammavong, TNU - University of Education
6. Pham Huu Kien, TNU - University of Education
Abstract
In this paper, molecular dynamics simulation is applied to investigate the structural evolution of 2D GaN materials using Stillinger – Weber interaction potential at 0 GPa. We have applied periodic boundary conditions to x and y directions. The process of structural evolution is analyzed via the total energy per atom, heat capacity, radial distribution function, distribution of coordination number, bond length, size of ring and atomic visualization, respectively. Our observations show that the phase transition is a first-order transition. Simulated results indicate that the melting temperature of the model is equal of 3760 K. To see the correctness of the built models, the results of the present work are compared with the previous experimental and simulation data. The results indicated that the simulated total energy per atom, heat capacity, radial distribution function, distribution of coordination number and bond length are in good agreement with the experimental and other simulation data.
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[1] J. N. Coleman et al., "Two-dimensional nanosheets produced by liquid exfoliation of layered materials," Science, vol. 331, no. 6017, pp. 568-571, 2011.
[2] J. Dai and X. C. Zeng, "Titanium trisulfide monolayer: theoretical prediction of a new direct‐gap semiconductor with high and anisotropic carrier mobility," Angewandte Chemie, vol. 127, no. 26, pp. 7682-7686, 2015.
[3] L.-M. Yang et al., "Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding," Journal of the American Chemical Society, vol. 137, no. 7, pp. 2757-2762, 2015.
[4] Y. Kubota et al., "Deep ultraviolet light-emitting hexagonal boron nitride synthesized at atmospheric pressure," Science, vol. 317, no. 5840, pp. 932-934, 2007.
[5] K. F. Mak et al., "Atomically thin MoS 2: a new direct-gap semiconductor," Physical review letters, vol. 105, no. 13, p. 136805, 2010.
[6] A. Kuc et al., "Influence of quantum confinement on the electronic structure of the transition metal sulfide T S 2," Physical Review B, vol. 83, no. 24, p. 245213, 2011.
[7] H. L. Zhuang and R. G. Hennig, "Single-layer group-III monochalcogenide photocatalysts for water splitting," Chemistry of Materials, vol. 25, no. 15, pp. 3232-3238, 2013.
[8] J. Zheng et al., "High yield exfoliation of two-dimensional chalcogenides using sodium naphthalenide," Nature communications, vol. 5, no. 1, pp. 1-7, 2014.
[9] A. Rodin et al., "Strain-induced gap modification in black phosphorus," Physical review letters, vol. 112, no. 17, p. 176801, 2014.
[10] H. Liu et al., "Phosphorene: an unexplored 2D semiconductor with a high hole mobility," ACS nano, vol. 8, no. 4, pp. 4033-4041, 2014.
[11] S. Balendhran et al., "Elemental analogues of graphene: silicene, germanene, stanene, and phosphorene," Small, vol. 11, no. 6, pp. 640-652, 2015.
[12] P. Vogt et al., "Silicene: compelling experimental evidence for graphenelike two-dimensional silicon," Physical review letters, vol. 108, no. 15, p. 155501, 2012.
[13] L. Li et al., "Buckled germanene formation on Pt (111)," Advanced Materials, vol. 26, no. 28, pp. 4820-4824, 2014.
[14] F.-f. Zhu et al., "Epitaxial growth of two-dimensional stanene," Nature materials, vol. 14, no. 10, pp. 1020-1025, 2015.
[15] R. P. Tompkins et al., "HVPE GaN for high power electronic Schottky diodes," Solid-state electronics, vol. 79, pp. 238-243, 2013.
[16] J.-M. Wagner and F. Bechstedt, "Properties of strained wurtzite GaN and AlN: Ab initio studies," Physical Review B, vol. 66, no. 11, p. 115202, 2002.
[17] W. C. Johnson et al., "Nitrogen compounds of gallium. iii," The journal of physical chemistry, vol. 36, no. 10, pp. 2651-2654, 2002.
[18] H. Manasevit et al., "The use of metalorganics in the preparation of semiconductor materials: IV. The nitrides of aluminum and gallium," Journal of the Electrochemical Society, vol. 118, no. 11, p. 1864, 1971.
[19] H. Manasevit, "The use of metalorganics in the preparation of semiconductor materials: Growth on insulating substrates," Journal of Crystal Growth, vol. 13, pp. 306-314, 1972.
[20] L. Martiradonna, "A 2D barrier to defects," Nature Materials, vol. 14, no. 4, pp. 362-362, 2015.
[21] Z. Y. Al Balushi et al., "Two-dimensional gallium nitride realized via graphene encapsulation," Nature materials, vol. 15, no. 11, pp. 1166-1171, 2016.
[22] T. H. Seo et al., "Direct growth of GaN layer on carbon nanotube-graphene hybrid structure and its application for light emitting diodes," Scientific reports, vol. 5, no. 1, pp. 1-7, 2015.
[23] A. Kolobov et al., "Instability and spontaneous reconstruction of few-monolayer thick GaN graphitic structures," Nano Letters, vol. 16, no. 8, pp. 4849-4856, 2016.
[24] T. Tao et al., "Significant improvements in InGaN/GaN nano-photoelectrodes for hydrogen generation by structure and polarization optimization," Scientific reports, vol. 6, no. 1, pp. 1-8, 2016.
[25] S. M. Lee et al., "Electronic structures of GaN nanotubes," Journal of the Korean Physical Society, vol. 34, no. 3, pp. S253-S257, 1999.
[26] Y.-R. Jeng et al., "Molecular dynamics investigation of the mechanical properties of gallium nitride nanotubes under tension and fatigue," Nanotechnology, vol. 15, no. 12, p. 1737, 2004.
[27] Z. Wang et al., "Atomic-level study of melting behavior of GaN nanotubes," Journal of applied physics, vol. 100, no. 6, p. 063503, 2006.
[28] Z. Wang et al., "Thermal conductivity of GaN nanotubes simulated by nonequilibrium molecular dynamics," Physical Review B, vol. 75, no. 15, p. 153303, 2007.
[29] J. Van Vechten, "Quantum dielectric theory of electronegativity in covalent systems. III. Pressure-temperature phase diagrams, heats of mixing, and distribution coefficients," Physical Review B, vol. 7, no. 4, p. 1479, 1973.
[30] J. Nord et al., "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride," Journal of Physics: Condensed Matter, vol. 15, no. 32, p. 5649, 2003.
[31] K. Harafuji et al., "Molecular dynamics simulation for evaluating melting point of wurtzite-type GaN crystal," Journal of applied physics, vol. 96, no. 5, pp. 2501-2512, 2004.
[32] J. Kioseoglou et al., "A modified empirical potential for energetic calculations of planar defects in GaN," Computational materials science, vol. 27, no. 1-2, pp. 43-49, 2003.
[33] Q. Chen et al., "Tailoring band gap in GaN sheet by chemical modification and electric field: Ab initio calculations," Applied Physics Letters, vol. 98, no. 5, p. 053102, 2011.
[34] S. Plimpton, "Fast parallel algorithms for short-range molecular dynamics," Journal of computational physics, vol. 117, no. 1, pp. 1-19, 1995.
[35] S. Le Roux and V. Petkov, "ISAACS–interactive structure analysis of amorphous and crystalline systems," Journal of Applied Crystallography, vol. 43, no. 1, pp. 181-185, 2010.
[36] W. Humphrey et al., "VMD: visual molecular dynamics," Journal of molecular graphics, vol. 14, no. 1, pp. 33-38, 1996.
[37] S. Porowski et al., "The new insight into gallium nitride (GaN) melting under pressure," arXiv preprint arXiv:1408.3254, 2014.
[38] W. Utsumi et al., "Congruent melting of gallium nitride at 6 GPa and its application to single-crystal growth," Nature materials, vol. 2, no. 11, pp. 735-738, 2003.
[39] J. Karpiński et al., "Equilibrium pressure of N2 over GaN and high pressure solution growth of GaN," Journal of Crystal Growth, vol. 66, no. 1, pp. 1-10, 1984.
[40] N. H. March, Introduction to liquid state physics. Allied Publishers, 2002.
[41]V. V. Hoang et al., "Stages of melting of graphene model in two-dimensional space," Philosophical Magazine, vol. 96, no. 19, pp. 1993-2008, 2016.DOI: https://doi.org/10.34238/tnu-jst.5931
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