搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

类金刚石薄膜在硅基底上的沉积及其热导率

艾立强 张相雄 陈民 熊大曦

引用本文:
Citation:

类金刚石薄膜在硅基底上的沉积及其热导率

艾立强, 张相雄, 陈民, 熊大曦

Deposition and thermal conductivity of diamond-like carbon film on a silicon substrate

Ai Li-Qiang, Zhang Xiang-Xiong, Chen Min, Xiong Da-Xi
PDF
导出引用
  • 采用分子动力学方法模拟了碳在晶体硅基底上的沉积过程, 并分析计算了所沉积的类金刚石薄膜的面向及法向热导率. 对沉积过程的模拟表明, 薄膜密度及sp3杂化类型的碳原子所占比例均随沉积高度的增加而减小, 在碳原子以1 eV能量垂直入射的情况下, 在硅基底上沉积的薄膜密度约为2.8 g/cm3, sp3杂化类型的碳原子所占比例约为22%, 均低于碳在金刚石基底上沉积的情况. 采用Green-Kubo方法, 计算了所沉积类金刚石薄膜的热导率, 其面向热导率可以达到相同尺寸规则金刚石晶体的50%左右, 并且随着薄膜密度与sp3杂化类型碳原子所占比例的升高而升高.
    Diamond-Like Carbon (DLC) is thought to be a potential material in solving heat dissipation problems in light emitting diode module packages. It is of vital importance in evaluating the thermal conductivity of DLC film deposited on a silicon substrate. In this paper, the molecular dynamics method is used to simulate the formation of a DLC film by the deposition of carbon atoms on a isilicon substrate. Tersoff potential is adopted to reproduce the structures and densities of silicon, carbon, and SiC. A silicon substrate consisting of 544 atoms is located at the bottom of the simulation domain. The substrate is kept at a temperature of 600 K through a Noose-Hover thermostat. Carbon atoms are injected into the substrate individually every 0.5 ps at an energy of 1 eV. After a 7.5 ns deposition process, a 4 nm amorphous film containing 15000 carbon atoms is formed. Injected carbon atoms and substrate silicon atoms are intermixed at the bottom layer of the deposited film while the rest of the film contains only carbon atoms. The density of the film decreases slightly with the increase of the height of the deposited film and the average density is 2.8 g/cm3. Analysis of the coordination number shows that the sp3 fraction of carbon atoms in the film also decreases with the increase of the height of the deposited film, with a maximum value of 22%. It might be caused by the continuous impacts of the subsequently injected carbon atoms on the previously formed DLC film. The thermal conductivities of the DLC film in the planar and normal directions are calculated by the Green-Kubo method. The thermal conductivity of pure diamond film is also calculated for comparison. The results show that the planar thermal conductivity of the deposited DLC film is approximately half of that of the pure diamond film with the same size. It is higher than the normal thermal conductivity of the deposited film. The thermal conductivities of the DLC film in both planar and normal directions increase with the increase of film density and sp3 fraction in the DLC film. The results indicate that the local tetrahedral structure of sp3 carbon atoms contributes to the improvement of thermal conductivity in the DLC film.
      通信作者: 熊大曦, xiongdx@sibet.ac.cn
    • 基金项目: 国家自然科学基金(批准号: 51376191, 51321002)资助的课题.
      Corresponding author: Xiong Da-Xi, xiongdx@sibet.ac.cn
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51376191, 51321002).
    [1]

    Wang J, Liu G C, Li H L, Hou B R 2012 Acta Phys. Sin. 61 058102 (in Chinese) [王静, 刘贵昌, 李红玲, 侯保荣 2012 物理学报 61 058102]

    [2]

    Song J M, Gan M J, Cai B Y 2012 J. Eng. Mater. Taiwan 304 124 (in Chinese) [宋健民, 甘明吉, 蔡百扬 2012 工业材料杂志(台湾) 304 124]

    [3]

    Balandin A A 2011 Nat. Mater. 10 569

    [4]

    Hu M H, Bi N, Li S S, Su T C, Zhou A G, Hu Q, Jia X P, Ma H A 2015 Chin. Phys. B 24 038101

    [5]

    Kaukonen H P, Nieminen R 1992 Phys. Rev. Lett. 68 620

    [6]

    Ma T B, Hu Y Z, Wang H 2007 Acta Phys. Sin. 56 480 (in Chinese) [马天宝, 胡元中, 王慧 2007 物理学报 56 480]

    [7]

    Kim K S, Lee S H, Kim Y C, Lee S C, Cha P R, Lee K R 2008 Met. Mater. Int. 14 347

    [8]

    Murakami Y, Horiguchi S, Hamaguchi S 2010 Phys. Rev. E 81 041602

    [9]

    Joe M, Moon M W, Oh J, Lee K H, Lee K R 2012 Carbon 50 404

    [10]

    Wang N, Komvopoulos K 2014 J. Phys. D: Appl. Phys. 47 245303

    [11]

    Huang D M, Pu J B, Lu Z B, Xue Q J 2012 Surf. Interface Anal. 44 837

    [12]

    Li Z J, Pan Z Y, Wei Q, Du A J, Huang Z, Zhang Z X, Ye X S, Bai T, Wang C, Liu J R 2003 Eur. Phys. J. D 23 369

    [13]

    Li Z J 2004 Ph. D. Dissertation (Shanghai: Fudan University) (in Chinese) [李之杰2004 博士学位论文(上海: 复旦大学)]

    [14]

    Tersoff J 1989 Phys. Rev. B 39 5566

    [15]

    Brenner D W 1990 Phys. Rev. B 42 9458

    [16]

    Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B, Sinnott S B 2002 J. Phys. Condes. Matter 14 783

    [17]

    Duin A C T V, Dasgupta S, Lorant F, Goddard W A 2001 J. Phys. Chem. A 105 9396

    [18]

    Verlet L 1967 Phys. Rev. 159 98

    [19]

    Plimpton S 1995 J. Comput. Phys. 117 1

    [20]

    Evans D J, Hoover W G, Failor B H, Moran B, Ladd A J C 1983 Phys. Rev. A 28 1016

    [21]

    Frenkel D, Smit B 1996 Phys. Today 50 7

    [22]

    Lifshitz Y 1990 Phys. Rev. B 41 10468

    [23]

    Li X B, Tang D W, Zhu J 2008 J. Univ. Chin. Acad. Sci. 25 598 (in Chinese) [李小波, 唐大伟, 祝捷 2008 中国科学院大学学报 25 598]

    [24]

    Wu G Q, Kong X R, Sun Z W, Wang Y H 2006 J. Astrona. 27 751 (in Chinese) [吴国强, 孔宪仁, 孙兆伟, 王亚辉 2006 宇航学报 27 751]

    [25]

    Wang Y H, Liu L H, Kong X R 2006 J. Harbin Inst. Technol. 38 708 (in Chinese) [王亚辉, 刘林华, 孔宪仁 2006 哈尔滨工业大学学报 38 708]

    [26]

    Xu N, Li J F, Huang B L, Wang B L 2015 Chin. Phys. B 25 016103

    [27]

    Shamsa M, Liu W, Balandin A, Casiraghi C, Milne W, Ferrari A 2006 Appl. Phys. Lett. 89 161921

    [28]

    Ferrari A C, Libassi A, Tanner B K, Stolojan V, Yuan J, Brown L M, Rodil S E, Kleinsorge B, Robertson J 2000 Phys. Rev. B 62 11089

  • [1]

    Wang J, Liu G C, Li H L, Hou B R 2012 Acta Phys. Sin. 61 058102 (in Chinese) [王静, 刘贵昌, 李红玲, 侯保荣 2012 物理学报 61 058102]

    [2]

    Song J M, Gan M J, Cai B Y 2012 J. Eng. Mater. Taiwan 304 124 (in Chinese) [宋健民, 甘明吉, 蔡百扬 2012 工业材料杂志(台湾) 304 124]

    [3]

    Balandin A A 2011 Nat. Mater. 10 569

    [4]

    Hu M H, Bi N, Li S S, Su T C, Zhou A G, Hu Q, Jia X P, Ma H A 2015 Chin. Phys. B 24 038101

    [5]

    Kaukonen H P, Nieminen R 1992 Phys. Rev. Lett. 68 620

    [6]

    Ma T B, Hu Y Z, Wang H 2007 Acta Phys. Sin. 56 480 (in Chinese) [马天宝, 胡元中, 王慧 2007 物理学报 56 480]

    [7]

    Kim K S, Lee S H, Kim Y C, Lee S C, Cha P R, Lee K R 2008 Met. Mater. Int. 14 347

    [8]

    Murakami Y, Horiguchi S, Hamaguchi S 2010 Phys. Rev. E 81 041602

    [9]

    Joe M, Moon M W, Oh J, Lee K H, Lee K R 2012 Carbon 50 404

    [10]

    Wang N, Komvopoulos K 2014 J. Phys. D: Appl. Phys. 47 245303

    [11]

    Huang D M, Pu J B, Lu Z B, Xue Q J 2012 Surf. Interface Anal. 44 837

    [12]

    Li Z J, Pan Z Y, Wei Q, Du A J, Huang Z, Zhang Z X, Ye X S, Bai T, Wang C, Liu J R 2003 Eur. Phys. J. D 23 369

    [13]

    Li Z J 2004 Ph. D. Dissertation (Shanghai: Fudan University) (in Chinese) [李之杰2004 博士学位论文(上海: 复旦大学)]

    [14]

    Tersoff J 1989 Phys. Rev. B 39 5566

    [15]

    Brenner D W 1990 Phys. Rev. B 42 9458

    [16]

    Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B, Sinnott S B 2002 J. Phys. Condes. Matter 14 783

    [17]

    Duin A C T V, Dasgupta S, Lorant F, Goddard W A 2001 J. Phys. Chem. A 105 9396

    [18]

    Verlet L 1967 Phys. Rev. 159 98

    [19]

    Plimpton S 1995 J. Comput. Phys. 117 1

    [20]

    Evans D J, Hoover W G, Failor B H, Moran B, Ladd A J C 1983 Phys. Rev. A 28 1016

    [21]

    Frenkel D, Smit B 1996 Phys. Today 50 7

    [22]

    Lifshitz Y 1990 Phys. Rev. B 41 10468

    [23]

    Li X B, Tang D W, Zhu J 2008 J. Univ. Chin. Acad. Sci. 25 598 (in Chinese) [李小波, 唐大伟, 祝捷 2008 中国科学院大学学报 25 598]

    [24]

    Wu G Q, Kong X R, Sun Z W, Wang Y H 2006 J. Astrona. 27 751 (in Chinese) [吴国强, 孔宪仁, 孙兆伟, 王亚辉 2006 宇航学报 27 751]

    [25]

    Wang Y H, Liu L H, Kong X R 2006 J. Harbin Inst. Technol. 38 708 (in Chinese) [王亚辉, 刘林华, 孔宪仁 2006 哈尔滨工业大学学报 38 708]

    [26]

    Xu N, Li J F, Huang B L, Wang B L 2015 Chin. Phys. B 25 016103

    [27]

    Shamsa M, Liu W, Balandin A, Casiraghi C, Milne W, Ferrari A 2006 Appl. Phys. Lett. 89 161921

    [28]

    Ferrari A C, Libassi A, Tanner B K, Stolojan V, Yuan J, Brown L M, Rodil S E, Kleinsorge B, Robertson J 2000 Phys. Rev. B 62 11089

  • [1] 刘秀成, 杨智, 郭浩, 陈颖, 罗向龙, 陈健勇. 金刚石/环氧树脂复合物热导率的分子动力学模拟. 物理学报, 2023, 72(16): 168102. doi: 10.7498/aps.72.20222270
    [2] 唐道胜, 华钰超, 周艳光, 曹炳阳. GaN薄膜的热导率模型研究. 物理学报, 2021, 70(4): 045101. doi: 10.7498/aps.70.20201611
    [3] 王铄, 王文辉, 吕俊鹏, 倪振华. 化学气相沉积法制备大面积二维材料薄膜: 方法与机制. 物理学报, 2021, 70(2): 026802. doi: 10.7498/aps.70.20201398
    [4] 张晓波, 青芳竹, 李雪松. 化学气相沉积石墨烯薄膜的洁净转移. 物理学报, 2019, 68(9): 096801. doi: 10.7498/aps.68.20190279
    [5] 惠治鑫, 贺鹏飞, 戴瑛, 吴艾辉. 硅功能化石墨烯热导率的分子动力学模拟. 物理学报, 2014, 63(7): 074401. doi: 10.7498/aps.63.074401
    [6] 袁思伟, 冯妍卉, 王鑫, 张欣欣. α-Al2O3介孔材料导热特性的模拟. 物理学报, 2014, 63(1): 014402. doi: 10.7498/aps.63.014402
    [7] 郑伯昱, 董慧龙, 陈非凡. 基于量子修正的石墨烯纳米带热导率分子动力学表征方法. 物理学报, 2014, 63(7): 076501. doi: 10.7498/aps.63.076501
    [8] 姜金龙, 黄浩, 王琼, 王善民, 魏智强, 杨华, 郝俊英. 沉积温度对钛硅共掺杂类金刚石薄膜生长、结构和力学性能的影响. 物理学报, 2014, 63(2): 028104. doi: 10.7498/aps.63.028104
    [9] 杨平, 王晓亮, 李培, 王欢, 张立强, 谢方伟. 氮掺杂和空位对石墨烯纳米带热导率影响的分子动力学模拟. 物理学报, 2012, 61(7): 076501. doi: 10.7498/aps.61.076501
    [10] 张培增, 李瑞山, 谢二庆, 杨华, 王璇, 王涛, 冯有才. 电化学方法制备ZnO纳米颗粒掺杂类金刚石薄膜及其场发射性能研究. 物理学报, 2012, 61(8): 088101. doi: 10.7498/aps.61.088101
    [11] 兰惠清, 徐藏. 掺硅类金刚石薄膜摩擦过程的分子动力学模拟. 物理学报, 2012, 61(13): 133101. doi: 10.7498/aps.61.133101
    [12] 杨平, 吴勇胜, 许海锋, 许鲜欣, 张立强, 李培. TiO2/ZnO纳米薄膜界面热导率的分子动力学模拟. 物理学报, 2011, 60(6): 066601. doi: 10.7498/aps.60.066601
    [13] 权伟龙, 李红轩, 吉利, 赵飞, 杜雯, 周惠娣, 陈建敏. 类金刚石薄膜力学特性的分子动力学模拟. 物理学报, 2010, 59(8): 5687-5691. doi: 10.7498/aps.59.5687
    [14] 开花, 李运超, 郭德成, 李双, 李之杰. 斜入射离子束辅助沉积对类金刚石薄膜结构影响的分子动力学模拟. 物理学报, 2009, 58(7): 4888-4894. doi: 10.7498/aps.58.4888
    [15] 李世彬, 吴志明, 袁 凯, 廖乃镘, 李 伟, 蒋亚东. 氢化非晶硅薄膜的热导率研究. 物理学报, 2008, 57(5): 3126-3131. doi: 10.7498/aps.57.3126
    [16] 吴国强, 孔宪仁, 孙兆伟, 王亚辉. 氩晶体薄膜法向热导率的分子动力学模拟. 物理学报, 2006, 55(1): 1-5. doi: 10.7498/aps.55.1
    [17] 叶 凡, 谢二庆, 李瑞山, 林洪峰, 张 军, 贺德衍. 类金刚石和碳氮薄膜的电化学沉积及其场发射性能研究. 物理学报, 2005, 54(8): 3935-3939. doi: 10.7498/aps.54.3935
    [18] 杨武保, 王久丽, 张谷令, 范松华, 刘赤子, 杨思泽. 丙酮环境下ECR微波等离子体辅助化学气相沉积类金刚石薄膜研究. 物理学报, 2004, 53(9): 3099-3103. doi: 10.7498/aps.53.3099
    [19] 于 威, 刘丽辉, 侯海虹, 丁学成, 韩 理, 傅广生. 螺旋波等离子体增强化学气相沉积氮化硅薄膜. 物理学报, 2003, 52(3): 687-691. doi: 10.7498/aps.52.687
    [20] 梅显秀, 徐军, 马腾才. 利用强流脉冲离子束技术在室温下沉积类金刚石薄膜研究. 物理学报, 2002, 51(8): 1875-1880. doi: 10.7498/aps.51.1875
计量
  • 文章访问数:  6431
  • PDF下载量:  303
  • 被引次数: 0
出版历程
  • 收稿日期:  2015-11-16
  • 修回日期:  2016-02-05
  • 刊出日期:  2016-05-05

/

返回文章
返回