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研究生: 呂信甫
Lu, Hsin-Fu
論文名稱: 透過非平衡態分子動力學模擬薄膜熱傳導係數以評估立方碳化矽取代六方碳化矽之可能性
Evaluate the Possibility of Cubic Silicon Carbide Replacing Hexagonal Silicon Carbide Through Non-Equilibrium Molecular Dynamics to Simulate the Thermal Conductivity of Thin Films
指導教授: 温昌達
Wen, Chang-Da
學位類別: 碩士
Master
系所名稱: 工學院 - 機械工程學系
Department of Mechanical Engineering
論文出版年: 2021
畢業學年度: 109
語文別: 中文
論文頁數: 112
中文關鍵詞: 非平衡態分子動力學碳化矽薄膜立方碳化矽六方碳化矽3C-SiC4H-SiC熱傳導係數
外文關鍵詞: Non-equilibrium molecular dynamics, silicon carbide film, cubic silicon carbide, hexagonal silicon carbide, 3C-SiC, 4H-SiC, thermal conductivity
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  • 因立方碳化矽(3C-SiC)其卓越的物理性質,加上較其於碳化矽多型體低廉許多的製造成本,許多文獻表達了正向的態度,認為在不久的將來3C-SiC元件必能實現商業化量產。
    本研究使用了非平衡態分子動力學模擬方法,研究了無缺陷之3C-SiC薄膜在不同奈米尺度、溫度下,熱傳導係數受溫度效應以及尺度效應影響之變化,將結果整理成圖表以便觀察其變化趨勢,並基於文獻結果以及理論層面推測出產生變化的可能原因。
    另外由於薄膜在生產時由於設備良率或是基板前處理,無可避免的會有缺陷發生,故本研究以隨機抽取欲探討比例之分子的方法模擬了在薄膜有缺陷發生的狀況,透過改變不同缺陷濃度,觀察其熱傳導係數在不同參數設定的條件下,受到尺度效應、溫度效應以及缺陷效應的影響,並且給予這些結果一個可能的原因。
    藉由觀察薄膜熱傳導係數的變化,了解3C-SiC薄膜之傳熱行為,並將其與現今主流碳化矽多型體4H-SiC進行了比較,評估3C-SiC取代4H-SiC作為新一代碳化矽元件材料的可能性,研究最後得到非常正向的結果。

    Because of the excellent physical properties of cubic silicon carbide (3C-SiC) and its much lower manufacturing cost than silicon carbide polytypes, many documents have expressed a positive attitude and believe that 3C-SiC components will be necessary for the near future, and can achieve commercial mass production.
    In this study, a non-equilibrium molecular dynamics simulation method is used to study the changes in the thermal conductivity of the no-defected 3C-SiC film at different nanometer scales and temperatures under the influence of temperature and scale effects. The results are organized into graphs for observation. Based on the results of the literature and theory, the possible reason for the trend of change is inferred.

    In addition, due to the equipment yield or substrate pre-processing when producing the film, there will be defections inevitably. Therefore, this study simulates the occurrence of defects in the film by randomly extracting the molecules of the ratio to be explored. For different defect concentrations, the thermal conductivity coefficient affected by the scale effect, temperature effect, and defect effect under the conditions of different parameter settings are observed. These results will be given a possible reason.

    By observing the change in the thermal conductivity of the film, this thesis will analyze the heat transfer behaviors of the 3C-SiC film, and it will be compared with the current mainstream silicon carbide polytype 4H-SiC. Furthermore, 3C-SiC will be under evaluation instead of 4H-SiC as a new generation of silicon carbide. The research on the possibility of component materials will be discussed and finally yielded reasonable results.

    摘要 I 誌謝 IX 目錄 X 表目錄 XIV 圖目錄 XV 符號說明 XVII 第一章 緒論 1 1-1前言 1 1-2碳化矽的介紹 2 1-2-1碳化矽多型體 2 1-2-2碳化矽製備 2 1-2-3碳化矽的特色及應用 3 1-3薄膜之熱傳導係數 3 1-4分子動力學方法介紹 4 1-4-1分子動力學模擬之優缺點 5 1-5文獻回顧 6 1-5-1分子動力學之發展與應用 6 1-5-2立方碳化矽(3C-SiC)的前景 7 1-5-3微奈米材料之傳熱行為 9 1-5-4微奈米材料之尺度效應 12 1-5-5微奈米材料之溫度效應 13 1-5-6微奈米材料之缺陷效應 13 1-6研究動機 15 1-7本文架構 15 第二章 理論與方法26 2-1分子動力學理論26 2-2分子動力學基本假設與限制 26 2-3分子動力學模擬流程27 2-4分子動力學方法28 2-5勢能函數29 2-5-1二體勢能30 2-5-2多體勢能32 2-6邊界條件35 2-6-1週期性邊界條件35 2-6-2最小鏡像法則與截斷距離36 2-6-3非週期性邊界條件37 2-7系統平衡控制38 2-7-1微正則系綜(microcanonical ensemble) 38 2-7-2正則系綜(canonical ensemble) 38 2-7-3等溫等壓系綜(isothermal-isobaric ensemble)39 2-8初始化系統39 2-8-1粒子初始位置39 2-8-2粒子初始速度40 2-9 系統溫度控制 41 2-9-1速度重標法(velocity rescaling)41 2-9-2Nosé–Hoover 熱浴法42 2-10 系統壓力控制43 2-10-1 Nosé–Hoover調壓法43 2-11 溫度梯度產生44 2-11-1局部熱浴法44 2-11-2動量交換法45 2-11-3速度重標法 46 2-12 有限差分法47 2-12-1Verlet演算法47 2-12-2Velocity-Verlet演算法 48 2-12-3Gear’s預測修正法49 2-13 表列法49 2-13-1Verlet鄰近表列法50 2-13-2Cell-Linking表列法50 2-13-3Verlet鄰近表列法+Cell-Linking表列法的混用形式51 第三章 模型建構與模擬方法59 3-1 模擬工具59 3-2 碳化矽薄膜模型設置59 3-2-1無缺陷碳化矽薄膜59 3-2-2具缺陷碳化矽薄膜60 3-3 非平衡態分子動力學模擬(NEMD)61 3-3-1NEMD熱傳導係數的計算61 3-3-2NEMD模擬流程62 3-4 模擬驗證64 第四章 結果與討論75 4-1 無缺陷碳化矽薄膜75 4-1-1無缺陷碳化矽薄膜之尺度效應75 4-1-2無缺陷碳化矽薄膜之溫度效應77 4-1-3小結79 4-2 具缺陷碳化矽薄膜79 4-2-1具缺陷碳化矽薄膜之尺度效應80 4-2-2具缺陷碳化矽薄膜之溫度效應83 4-2-3小結85 第五章 結論與未來展望102 5-1結論102 5-2未來展望103 參考文獻105

    [1] L. S. Ramsdell, "Studies on silicon carbide," American Mineralogist: Journal of Earth and Planetary Materials, vol. 32, no. 1-2, pp. 64-82, 1947.
    [2] J. Lely, "Preparation of single crystals of SiC and the effect of the kind and amount of impurities on the lattice," Ber. Dtsch. Ker. Ges, vol. 32, pp. 229-234, 1955.
    [3] Y. M. Tairov and V. Tsvetkov, "Investigation of growth processes of ingots of silicon carbide single crystals," Journal of crystal growth, vol. 43, no. 2, pp. 209-212, 1978.
    [4] Q. Zheng, S. Kaur, C. Dames, and R. S. Prasher, "Analysis and improvement of the hot disk transient plane source method for low thermal conductivity materials," International Journal of Heat and Mass Transfer, vol. 151, p. 119331, 2020.
    [5] H. Wang and M. Sen, "Analysis of the 3-omega method for thermal conductivity measurement," International Journal of Heat and Mass Transfer, vol. 52, no. 7-8, pp. 2102-2109, 2009.
    [6] J. Yang, J. Zhang, H. Zhang, and Y. Zhu, "Thermal conductivity measurement of thin films by a dc method," Review of Scientific Instruments, vol. 81, no. 11, p. 114902, 2010.
    [7] M.-J. Huang, T.-Y. Chang, H.-C. Chien, W.-C. Sun, and D.-J. Yao, "The Thickness Difference Method for Measuring the Thermal Conductivity of Thick Films," Journal of microelectromechanical systems, vol. 19, no. 4, pp. 895-902, 2010.
    [8] T. Yao, "Thermal properties of AlAs/GaAs superlattices," Applied Physics Letters, vol. 51, no. 22, pp. 1798-1800, 1987.
    [9] K. Kurabayashi, "Anisotropic thermal properties of solid polymers," International journal of thermophysics, vol. 22, no. 1, pp. 277-288, 2001.
    [10] Y. Tai, C. Mastrangelo, and R. Muller, "Thermal conductivity of heavily doped low‐pressure chemical vapor deposited polycrystalline silicon films," Journal of Applied Physics, vol. 63, no. 5, pp. 1442-1447, 1988.
    [11] D. Rodin and S. K. Yee, "Simultaneous measurement of in-plane and through-plane thermal conductivity using beam-offset frequency domain thermoreflectance," Review of Scientific Instruments, vol. 88, no. 1, p. 014902, 2017.
    [12] D. Bhusari, C. Teng, K. Chen, S. Wei, and L. Chen, "Traveling wave method for measurement of thermal conductivity of thin films," Review of scientific instruments, vol. 68, no. 11, pp. 4180-4183, 1997.
    [13] B. J. Alder and T. E. Wainwright, "Studies in molecular dynamics. I. General method," The Journal of Chemical Physics, vol. 31, no. 2, pp. 459-466, 1959.
    [14] A. Rahman, "Correlations in the motion of atoms in liquid argon," Physical review, vol. 136, no. 2A, p. A405, 1964.
    [15] F. H. Stillinger and A. Rahman, "Improved simulation of liquid water by molecular dynamics," The Journal of Chemical Physics, vol. 60, no. 4, pp. 1545-1557, 1974.
    [16] J. A. McCammon, B. R. Gelin, and M. Karplus, "Dynamics of folded proteins," Nature, vol. 267, no. 5612, pp. 585-590, 1977.
    [17] M. Gillan and M. Dixon, "The calculation of thermal conductivities by perturbed molecular dynamics simulation," Journal of Physics C: Solid State Physics, vol. 16, no. 5, p. 869, 1983.
    [18] G. Ferro, "3C-SiC heteroepitaxial growth on silicon: the quest for holy grail," Critical Reviews in Solid State and Materials Sciences, vol. 40, no. 1, pp. 56-76, 2015.
    [19] J.-F. Michaud, M. Portail, and D. Alquier, "3C-SiC—From Electronic to MEMS Devices," in Advanced Silicon Carbide Devices and Processing: IntechOpen, 2015.
    [20] T. Dinh et al., "Thermoresistive properties of p-type 3C–SiC nanoscale thin films for high-temperature MEMS thermal-based sensors," RSC advances, vol. 5, no. 128, pp. 106083-106086, 2015.
    [21] T. Dinh et al., "Unintentionally doped epitaxial 3C-SiC (111) nanothin film as material for highly sensitive thermal sensors at high temperatures," IEEE Electron Device Letters, vol. 39, no. 4, pp. 580-583, 2018.
    [22] F. La Via et al., "From thin film to bulk 3C-SiC growth: Understanding the mechanism of defects reduction," Materials Science in Semiconductor Processing, vol. 78, pp. 57-68, 2018.
    [23] A. E. Arvanitopoulos et al., "On the suitability of 3C-Silicon Carbide as an alternative to 4H-Silicon Carbide for power diodes," IEEE Transactions on Industry Applications, vol. 55, no. 4, pp. 4080-4090, 2019.
    [24] F. Li, S. Qiu, M. Jennings, and P. Mawby, "Reliability Study of MOS Capacitors Fabricated on 3C-SiC/Si Substrates," in Materials Science Forum, 2020, vol. 1004: Trans Tech Publ, pp. 659-664.
    [25] T.-K. Hsiao, H.-K. Chang, S.-C. Liou, M.-W. Chu, S.-C. Lee, and C.-W. Chang, "Observation of room-temperature ballistic thermal conduction persisting over 8.3 µm in SiGe nanowires," Nature nanotechnology, vol. 8, no. 7, pp. 534-538, 2013.
    [26] J. Lee, J. Lim, and P. Yang, "Ballistic phonon transport in holey silicon," Nano letters, vol. 15, no. 5, pp. 3273-3279, 2015.
    [27] R. Anufriev, A. Ramiere, J. Maire, and M. Nomura, "Heat guiding and focusing using ballistic phonon transport in phononic nanostructures," Nature communications, vol. 8, no. 1, pp. 1-8, 2017.
    [28] B. Latour and Y. Chalopin, "Distinguishing between spatial coherence and temporal coherence of phonons," Physical Review B, vol. 95, no. 21, p. 214310, 2017.
    [29] L. Sham and J. Ziman, "The electron-phonon interaction," in Solid State Physics, vol. 15: Elsevier, 1963, pp. 221-298.
    [30] P. L. Bhatnagar, E. P. Gross, and M. Krook, "A model for collision processes in gases. I. Small amplitude processes in charged and neutral one-component systems," Physical review, vol. 94, no. 3, p. 511, 1954.
    [31] R. Pawula, "Approximation of the linear Boltzmann equation by the Fokker-Planck equation," Physical review, vol. 162, no. 1, p. 186, 1967.
    [32] C.-Y. Lin and M.-C. Lu, "Molecular Dynamics Simulations of Heat Transfer on Polyethylene Chains," 2013.
    [33] A. Majumdar, "Microscale heat conduction in dielectric thin films," 1993.
    [34] F. Alvarez and D. Jou, "Memory and nonlocal effects in heat transport: From diffusive to ballistic regimes," Applied physics letters, vol. 90, no. 8, p. 083109, 2007.
    [35] C.-W. Wu and C.-D. Wen, "The Study on Thermal Conductivity of Perfect and Defective Silicon Carbide Nanofilms and the Influence of Phonon Transport Behavior Using Non-Equilibrium Molecular Dynamics," Degree Thesis of Department of Mechanical Engineering, Chenggong University, pp. 1-135, 2020.
    [36] Z. H. Fu and J. J. Leu, "The Study of Copper Thin Film Resistivity for Applications Beyond 65 nm Technology Node," 2005.
    [37] G. L. Harris, Properties of silicon carbide (no. 13). Iet, 1995.
    [38] M. Asheghi, Y. Leung, S. Wong, and K. Goodson, "Phonon-boundary scattering in thin silicon layers," Applied Physics Letters, vol. 71, no. 13, pp. 1798-1800, 1997.
    [39] C. J. Glassbrenner and G. A. Slack, "Thermal conductivity of silicon and germanium from 3 K to the melting point," Physical Review, vol. 134, no. 4A, p. A1058, 1964.
    [40] G. A. Slack, R. A. Tanzilli, R. Pohl, and J. Vandersande, "The intrinsic thermal conductivity of AIN," Journal of Physics and Chemistry of Solids, vol. 48, no. 7, pp. 641-647, 1987.
    [41] T. Yamamoto and K. Watanabe, "Nonequilibrium Green’s function approach to phonon transport in defective carbon nanotubes," Physical review letters, vol. 96, no. 25, p. 255503, 2006.
    [42] C. Ren, Z. Xu, W. Zhang, Y. Li, Z. Zhu, and P. Huai, "Theoretical study of heat conduction in carbon nanotube hetero-junctions," Physics Letters A, vol. 374, no. 17-18, pp. 1860-1865, 2010.
    [43] X. ZHANG and Z. SUN, "Molecular Dynamics Simulation of Vacancy Defect Effects on the Thermal Conductivities of Silicon Thin Films," Materials Review, p. 12, 2011.
    [44] Y. Mao, Y. Li, Y. Xiong, and W. Xiao, "Point defect effects on the thermal conductivity of β-SiC by molecular dynamics simulations," Computational Materials Science, vol. 152, pp. 300-307, 2018.
    [45] N. Galamba, C. Nieto de Castro, and J. F. Ely, "Thermal conductivity of molten alkali halides from equilibrium molecular dynamics simulations," The Journal of chemical physics, vol. 120, no. 18, pp. 8676-8682, 2004.
    [46] T. Arima, S. Yamasaki, Y. Inagaki, and K. Idemitsu, "Evaluation of thermal properties of UO2 and PuO2 by equilibrium molecular dynamics simulations from 300 to 2000 K," Journal of Alloys and Compounds, vol. 400, no. 1-2, pp. 43-50, 2005.
    [47] T. Ikeshoji and B. Hafskjold, "Non-equilibrium molecular dynamics calculation of heat conduction in liquid and through liquid-gas interface," Molecular Physics, vol. 81, no. 2, pp. 251-261, 1994.
    [48] B. Todd and P. J. Daivis, "Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications," Molecular Simulation, vol. 33, no. 3, pp. 189-229, 2007.
    [49] D. J. Evans, "Homogeneous NEMD algorithm for thermal conductivity—application of non-canonical linear response theory," Physics Letters A, vol. 91, no. 9, pp. 457-460, 1982.
    [50] S. Foiles, M. Baskes, and M. S. Daw, "Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys," Physical review B, vol. 33, no. 12, p. 7983, 1986.
    [51] B. J. Alder and T. E. Wainwright, "Phase transition for a hard sphere system," The Journal of chemical physics, vol. 27, no. 5, pp. 1208-1209, 1957.
    [52] A. Rahman and F. H. Stillinger, "Molecular dynamics study of liquid water," The Journal of Chemical Physics, vol. 55, no. 7, pp. 3336-3359, 1971.
    [53] J. E. Lennard-Jones, "Cohesion," Proceedings of the Physical Society, vol. 43, no. 5, p. 461, 1931.
    [54] M. Doyama and R. Cotterill, "Lattice defects and their interactions," by RR Hasiguti, Goldon and Breach Science Publishers, New York, vol. 79, 1967.
    [55] M. S. Daw and M. I. Baskes, "Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals," Physical Review B, vol. 29, no. 12, p. 6443, 1984.
    [56] J. Tersoff, "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems," Physical review B, vol. 39, no. 8, p. 5566, 1989.
    [57] J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, and S. Yip, "Interatomic potential for silicon defects and disordered phases," Physical review B, vol. 58, no. 5, p. 2539, 1998.
    [58] N. A. Marks, "Generalizing the environment-dependent interaction potential for carbon," Physical Review B, vol. 63, no. 3, p. 035401, 2000.
    [59] J. W. Gibbs, "ART. LII.--On the Equilibrium of Heterogeneous Substances," American Journal of Science and Arts (1820-1879), vol. 16, no. 96, p. 441, 1878.
    [60] G. Bussi, D. Donadio, and M. Parrinello, "Canonical sampling through velocity rescaling," The Journal of chemical physics, vol. 126, no. 1, p. 014101, 2007.
    [61] W. G. Hoover, "Canonical dynamics: Equilibrium phase-space distributions," Physical review A, vol. 31, no. 3, p. 1695, 1985.
    [62] S. Nosé, "A unified formulation of the constant temperature molecular dynamics methods," The Journal of chemical physics, vol. 81, no. 1, pp. 511-519, 1984.
    [63] D. J. Evans and B. L. Holian, "The nose–hoover thermostat," The Journal of chemical physics, vol. 83, no. 8, pp. 4069-4074, 1985.
    [64] F. Müller-Plathe, "A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity," The Journal of chemical physics, vol. 106, no. 14, pp. 6082-6085, 1997.
    [65] L. Verlet, "Computer" experiments" on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules," Physical review, vol. 159, no. 1, p. 98, 1967.
    [66] W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters," The Journal of chemical physics, vol. 76, no. 1, pp. 637-649, 1982.
    [67] C. W. Gear, "The automatic integration of ordinary differential equations," Communications of the ACM, vol. 14, no. 3, pp. 176-179, 1971.
    [68] W. Humphrey, A. Dalke, and K. Schulten, "VMD: visual molecular dynamics," Journal of molecular graphics, vol. 14, no. 1, pp. 33-38, 1996.
    [69] H. T. Taha and A. K. Alassafee, "Size dependence lattice thermal conductivity for Si nanofilm," in AIP Conference Proceedings, 2016, vol. 1718, no. 1: AIP Publishing LLC, p. 090005.
    [70] H. Zaoui et al., "Thermal conductivity of deca-nanometric patterned Si membranes by multiscale simulations," International Journal of Heat and Mass Transfer, vol. 126, pp. 830-835, 2018.
    [71] D.-J. Y. Wei-Chih Lai "Measurement and discussion of dielectric thin film thermal conductivity," Degree Thesis of Institute of Micro-Electro-Mechanical Engineering, Tsinghua University, pp. 1-79, 2007.
    [72] F. Roccaforte, F. Giannazzo, and V. Raineri, "Nanoscale transport properties at silicon carbide interfaces," Journal of Physics D: Applied Physics, vol. 43, no. 22, p. 223001, 2010.
    [73] M. Hebali et al., "A high electrical performance of DG-MOSFET transistors in 4H-SiC and 6H-SiC 130 nm technology by BSIM3v3 model," Journal of Electrical Engineering, vol. 70, no. 2, pp. 145-151, 2019.
    [74] C.-C. Wang, "Defect studies of Dielectric Thin Film in Nanoscale Era," Master's Degree Thesis of Department of Electrical Engineering, National Cheng Kung University, pp. 1-53, 2011.
    [75] T. Kawamura, D. Hori, Y. Kangawa, K. Kakimoto, M. Yoshimura, and Y. Mori, "Thermal conductivity of SiC calculated by molecular dynamics," Japanese Journal of Applied Physics, vol. 47, no. 12R, p. 8898, 2008.

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