Abstract
A three-dimensional kinetic Monte Carlo technique has been developed for simulating the nucleation and growth of thin films. This model involves incident atom attachment, surface diffusion of the atoms on the growing surface and atom detachment from the growing surface. It takes some new effects into account, such as a significant improvement in calculation of activation energy for the atom diffusion, which renders the model more reasonable. In addition three optimum temperatures and the consistency of their dependence on deposition rate have been found out; the dependence of the surface roughness and relative density on the deposition rate has been discussed; and the approximation of freezing neighbour atoms and periodic boundary conditions has been applied.
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Ohmi, T., Saitoh, T., Otsuki, M. et al., Formation of copper thin film by low kinetic energy particle process, J. Electrochem. Soc., 1991, 138: 1089–1097.
Wang, Z. Q., Lu, S. H., Li, Y. S. et al., Epitaxial growth of metastable modification of copper with body-centered-cubic structure, Phys. Rev. B, 1987, 35: 9322–9325.[DOI]
Sartwell, B. D., Influence of ion beam activation on the mode of growth of Cu film on Si(100), J. Vac. Sci. Technol. A, 1989, 7: 2586–2592.
Kralj, M., Pervan, P., Milun, M., Growth, structure and properties of ultra-thin copper films on a V(110) surface, Surf. Sci., 1999, 423: 24–31.[DOI]
Dehm, G., Scheu, C., Ruhle, M. et al., Growth and structure of internal Cu/Al2O3 and Cu/Al2O3 interfaces, Acta Mater., 1998, 46: 759–772.[DOI]
Abe, K., Harada, Y., Onoda, H., Study of crystal orientation of Cu film on TiN layered structures, J. Vac. Sci. Tech. B, 1999, 17: 1464–1469.
Nagamachi, S., Yamakage, Y., Ueda, M. et al., Focused ion-beam direct deposition of metal thin film, Rev. Sci. Instrum., 1996, 67: 2351–2359.
Richter, A., Smith, R., Lenz, H. et al., Growth of biological films: Microscopical investigations and computer simulations, Mat. Sci. & Eng. Ering C, 1999, 8–9: 451–462.[DOI]
Rong, F. X., Computer simulation of surface growth, Journal of Crystal, 1997, 174: 531–538.
Djafari, R. M., Malek, R., Esteve, D., Monte Carlo simulation of mismatch relaxation and island coalescence during heteroepitaxial growth—thin solid films, The Solid Films, 1998, 318: 61–64.[DOI]
Yun, J. H., Rhee, S. W., Feature scale simulation of selective chemical vapor deposition process. Thin Solid Films, 1999, 339: 270–276.[DOI]
Peyla, P., Pimpinelli, A., Cibert, J. et al., Deposition and growth with desorption for CdTe molecular beam epitaxy. Journal of Crystal Growth, 1998, 184–185: 75–79.[DOI]
Doruker, P., Simulation of polyethylene thin films composed of various chain lengths, Polyner, 2002, 43: 425–430.
Petrov, P. K., Vilpyas, V. A., Chakalov, R. A., Three-dimensional Monte Carlo simulation of sputtered atom transport in the process of ion-plasma sputter deposition of multicomponent thin films, Vacuum, 1999, 52: 427–434.[DOI]
Ellegaard, O. Schou, J. Urbassek, H. M., Monte Carlo description of gas flow laser-evaporated silver, Appl. Phys. A, 1999, 69: S557-S581.
Mizuseki, H., Jin, Y., Kawazoe, Y., et al., Cluster growth process by direct simulation monte carlo method, Applied Physics A Materials Science & Processing, 2001, 73: 731–735.[DOI]
Levine, S. W., Clancy, P., A simple model for the growth of polycrystalline Si using the kinetic Monte Carlo simulation, Modeling Simu. Mater. Sci. Eng., 2000, 8: 751–792.[DOI]
Dong, L. F., Chen, J. Y., Li, X. W., et al., Dissociation process of CH/H gas mixture during EACVD, Thin Solid Films, 2001, 390: 93–97.[DOI]
Zhang, X., Ross, P. N., Kostecki, R., Diagnostic characterization of high power lithium-ion batteries for use in hybrid electric vehicles, Journal of the Electrochemical Society, 2001, 148: A463-A470.[DOI]
Legard, M., Diawara, B., Legender, J. et al., Three-dimensional modeling of selective dissolution and passivation of iron-chromium alloys, Corrosion Science, 2002, 44: 773–790.[DOI]
Huang, H. C., Gilmer, G. H., Multi-lattice Monte Carlo model of thin films, Journal of Computer-Aided Materials Design, 1999, 6: 117–127.[DOI]
Henelius, P., Kuntz, P. J., Timm, C. et al., Quantum Monte Carlo simulation of thin magnetic films, Phys. Rev. B, 2002, 66: 094407, 1–8.
Fichthom, K. A., Merrick, M. L., Scheffler, M., A kinetic Monte Carlo investigation of island nucleation and growth in thin-film epitaxy in the presence of substrate-mediated interactions. Appl. Phys. A, 2002, 75: 17–23.[DOI]
Yang, Y. G., Zhou, X. W., Johnson, R. A. et al., Monte Carlo simulation of hyperthermal physical vapor deposition, Acta Mater., 2001, 49: 3321–3332.[DOI]
Joshua, M. P., Joachim, J., Colin, C. H. et al., Kinetic Monte Carlo-molecular dynamics of hyperthermal copper deposition on Cu(111), Phys. Rev. B, 2002, 66: 235412, 1–8.
Mikalai, M., Donker, Y. H., Rob, B. M., A study of energy transfer processes in zinc-porphyrin films using Monte Carlo simulation of fluorescence decay, Chemical Physics Letters, 2001, 345: 141–150.[DOI]
Mae, K., Molecular dynamics aided kinetic Monte Carlo simulations of thin film growth of Ag On Mo(110) with structural evolution, Surf. Sci., 2001, 482–485: 860–865.[DOI]
Tsay, J. S., Mangen, T., Wandelt, K., Kinetic study of the formation of a surface-confined Cu50Pt50 alloy, Thin Solid Films, 2001, 397: 152–156.[DOI]
Da Siliva, E. F., de Vasconcelos, E. A., Stosic, B. et al., Dynamics of SiO2/SiOx/Si multilayer growth and interfacial effects on silicon quantum well confinement properties, Mat. Sci. Eng. B, 2000, B74: 188–192.[DOI]
Sumitomo, K., Kobayashi, Y., Ito, T. et al., Ge segregation mechanism during Si/Ge multiplayer growth, Thin Solid Films, 1999, 357: 76–80.[DOI]
Adams, J. B., Wang, Z. Y., Li, Y., Modeling Cu thin film growth, Thin Solid Films, 2000, 365: 201–210.[DOI]
Gilmer, G. H., Hanchen, H., Christopher, R., Thin film deposition: Fundamentals and modeling, Comp. Mat. Sci., 1998, 12: 354–380.[DOI]
Gilmer, G. H., Hanchen, H., de la Rubia, T. D. et al., Lattice Monte Carlo models of thin deposition, Thin Solid Films, 2000, 365: 189–200.[DOI]
Battailr, C. C., Srolovitz, D. J., A kinetic Monte Carlo method for the atomic-scale simulation of chemical vapor deposition: Application to diamond, J. Appl. Phys., 1996, 82: 6293–6300.[DOI]
Wang, L. G., Clancy, P., Kinetic Monte Carlo simulation of the growth of polycrystalline Cu film, Surf. Sci., 2001, 473: 25–38.[DOI]
Bruschi, P., Cagnoni, P., Nannini, A., Temperature-dependent Monte Carlo simulation of thin metal film growth and percolation, Phys. Rev. B, 1997, 55: 7955–7963.[DOI]
Landau, D. P., Pal, S., Shim, S. Y., Monte Carlo simulations of film growth, Comp. Phys. Comm., 1999, 121–122: 341–346.[DOI]
Wei, H. L., Liu, Z. L., Yao, K. L., Influence of microstructure of substrate surface on early stage of thin growth, Vacuum, 2000, 56: 185–190.[DOI]
Numinen, L., Kuroen, A., Kaski, K., Kinetic Monte Carlo simulation of nucleation on patterned substrates, Phys. Rev. B, 2000, 63: 035407, 1–7.
Bruschi, P., Nannini, A., Pitto, M., Three-dimensional Monte Carlo simulations of electron-migration in polycrystalline thin films, Comp. Mat. Sci., 2000, 17: 299–304.[DOI]
Bruschi, P., Nannini, A., Pieri, F., Monte Carlo simulation of polycrystalline thin film deposition, Phys. Rev. B, 2000, 63: 0345406, 1–8.
Pomeroy, M., Joachim, J., Colin, C., et al., Kinetic Monte Carlo molecular dynamics investigations of hyper-thermal copper deposition on Cu(111), Phys. Rev. B, 2002, 66: 235412, 1–8.
Wadley, H. N. G., Zhou, X., Johnson, R. A. et al., Mechanisms, models and methods of vapor deposition, Prog. Mat. Sci., 2001, 46: 329–377.[DOI]
Ye, J. S., Hu, X. J., Monte Carlo simulation of epitaxial growth of ultra film, Acta Phys. Sin. (in Cinese), 2002, 51: 1108–1111.
Zhang, P. F., Zheng, X. P., Wu, S. P., et al., Kinetic Monte Carlo simulation of Cu film growth, vacuum, 2004, 4: 405–410.
Zhang, P. F., Zheng, X. P., He, D. Y., Kinetic Monte Carlo simulation of film growth, Science in China, Ser. G, 2003, 46(6): 610–618.[Abstract] [PDF]
Fichthorn, K. A., Merrick, M., Scheffler, L., A kinetic Monte Carlo investigation of Island nucleation and growth in thin-film epitaxy, Appl. Phys. A, 2002, 75: 17–23.[DOI]
Zhang, Q. Y., Ma, T. C., Pan, Z. Y. et al., The role of energetic atoms in the deposition of Au/Au(100) thin films—a computer simulation study, Surface and Coating Tech., 2000, 128–129: 175–180.[DOI]
Joyce, B. A., Vvedensky, D. D., Avery, A. R. et al., Nucleation mechanisms during MBE growth of lattice-matched and strained III–V compound films, Appl. Surf. Sci., 1998, 130–132: 357–366.[DOI]
Brune, H., Roder, H., Borageand, K., Microscopic view of nucleation on surface, Phys. Rev. Lett., 1994, 73: 1955–1958.[DOI]
Hwang, R. Q., Schroder, J. C., Behn, R. J., Fractal growth of two-dimensional islands: Au on chemical vapor deposition from hexafluoroacetylacetonate Ru(0001), Phys. Rev. Lett., 1991, 67: 3279–3282.[DOI]
Song, J. H., Park, M. Y., Rhee, S. W., Growth rate and microstructure of copper thin film with metal-organic copper (I) allyltrimethysilane, Thin Solid Film, 1998, 335: 229–236.[DOI]
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Zheng, X., Zhang, P., He, D. et al. A computer simulation of nucleation and growth of thin films. Sci China Ser G: Phy & Ast 47, 442–451 (2004). https://doi.org/10.1360/03yw0220
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DOI: https://doi.org/10.1360/03yw0220