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分子动力学模拟H原子与Si的表面相互作用

柯川 赵成利 苟富均 赵勇

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分子动力学模拟H原子与Si的表面相互作用

柯川, 赵成利, 苟富均, 赵勇

Molecular dynamics study of interaction between the H atoms and Si surface

Ke Chuan, Zhao Cheng-Li, Gou Fu-Jun, Zhao Yong
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  • 通过分子动力学模拟了入射能量对H原子与晶Si表面相互作用的影响. 通过模拟数据与实验数据的比较, 得到H原子吸附率随入射量的增加 呈先增加后趋于平衡的趋势. 沉积的H原子在Si表面形成一层氢化非晶硅薄膜, 刻蚀产物(H2, SiH2, SiH3和SiH4)对H原子吸附率趋于平衡有重要影响, 并且也决定了样品的表面粗糙度. 当入射能量为1 eV时, 样品表面粗糙度最小. 随着入射能量的增加, 氢化非晶硅薄膜中各成分(SiH, SiH2, SiH3)的量以及分布均有所变化.
    In this paper, molecular dynamics simulation is used to study the interactions between H atoms and the crystalline Si surface when H atoms bombard the Si surface in different incident energies. The results show that the adsorption rate of H atoms first increases and then reaches an equilibrium value with the increase of incident energy, which is consistent with the experimental results. The results also reveal that the H atoms are deposited on the Si surface, forming hydrogenated amorphous silicon film. The etching products (H2, SiH2, SiH3 and SiH4) influence the adsorption rate of H atoms, and determine the surface roughness of the hydrogenated amorphous silicon film. The surface roughness reaches a minimal value when the incident energy is 1 eV. However, both the yield and the distribution of the composition (SiH, SiH2, SiH3) in the hydrogenated amorphous silicon film change with the increase of incident energy.
    • 基金项目: 国际热核聚变实验堆(ITER)计划专项(批准号: 2009GB104006)和贵州省优秀青年科技人才培养计划(批准号: 700968101)资助的课题.
    • Funds: Project supported by International Thermonuclear Experimental Reactor (ITER) Program (Grant No. 2009GB104006) and the Outstanding Young Scientific and Technological Personnel Training Program of Guizhou Province, China (Grant No.700968101).
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    Sriraman S, Agarwal S, Aydil E S, Maroudas D 2002 Nature 418 62

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    Ramalingam S, Maroudas D, Aydil E S 1998 Appl. Phys. Lett. 72 578

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    Ohira T, Ukai O, Adachi T, Takeuch i Y, Murata M 1995 Phys. Rev. B 52 8283

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    Tersoff J 1988 Phys. Rev. B 37 6991

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    Tersoff J 1988 Phys. Rev. B 38 9902

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    Tersoff J 1989 Phys. Rev. B 39 5566

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    Gou F, Chen L Z T, Meng C, Qian Q 2007 Appl. Phys. A 88 385

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    Gou F, Gleeson M A, Kleyn A W 2007 Surf. Sci. 601 4250

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    Berendsen H J C, Postma J PM, van Gunsteren WF, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684

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    Gou F, Meng C L, Zhouling Z T, Qian Q 2007 Appl. Surf. Sci. 253 8517

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    Lu X, Ning J, Qin Y, Qiu Q, Chuanwu Z, Ying Y, Ming J, Gou F 2009 Nucl. Instrum. Methods Phys. Res. Sect. B 267 3242

  • [1]

    Michael A L, Allan J L 2007 Principles of Plasma Discharges and Materials Processing (Beijing: Science Press) pp481-501 (in Chinese) [迈克尔 A. 力伯曼, 阿伦 J. 里登伯格 2007 等离子体放电原理与材料处理(北京: 科学出版社)第481-501页]

    [2]

    Zhao H Q 1993 Plasma Chemisty and Processing (Hefei: Press of University of Science and Technology of China) pp73-89 (in Chinese) [赵化侨 1993 等离子体化学与工艺(合肥: 中国科学技术大学出版社) 第73-89页]

    [3]

    Boland J J 1990 Phys. Rev. Lett. 65 3325

    [4]

    Pangal K, Sturm J C, Wagner S, Byklimanli T H 1999 J. Appl. Phys. 85 1900

    [5]

    Gou F, Neyts E, Eckert M, Tinck S, Bogaerts A 2010 J. Appl. Phys. 107 113305

    [6]

    Gou F, Chuanliang M, Zhouling Z T, Qian Q 2007 Appl. Surf. Sci. 253 8517

    [7]

    Zhang Z, Dai Y, Yu L, Guo M, Huang B, Whangbo M H 2012 Nanoscale 4 1592

    [8]

    Zhang Z, Dai Y, Huang B, Whangbo M H 2010 Appl. Phys. Lett 96 062505

    [9]

    He P N, Ning J P, Qin Y M, Zhao C L, Gou F J 2011 Acta Phys. Sin. 60 045209 (in Chinese) [贺平逆, 宁建平, 秦尤敏, 赵成利, 苟富均 2011 物理学报 60 045209]

    [10]

    Ning J P, L X D, Zhao C L, Qin Y M, He P N, Bogaerts A, Gou F J 2010 Acta Phys. Sin. 59 7225 (in Chinese) [宁建平, 吕晓丹, 赵成利, 秦尤敏, 贺平逆, Bogaerts A, 苟富君 2010物理学报 59 7225]

    [11]

    Ramalingam S, Maroudas D, Aydil E S 1998 J. Appl. Phys. 84 3895

    [12]

    Sriraman S, Agarwal S, Aydil E S, Maroudas D 2002 Nature 418 62

    [13]

    Ramalingam S, Maroudas D, Aydil E S 1998 Appl. Phys. Lett. 72 578

    [14]

    Oura K, Yamane J, Umezawa K, Naitoh M, Shoji F, Hanawa T 1990 Phys. Rev. B 41 1200

    [15]

    Oura K, Naitoh M, Shoji F, Yamane J, Umezawa K, Hanawa T 1990 Nucl. Instrum. Meth. Phys. Res. B 45 199

    [16]

    Ohira T, Ukai O, Adachi T, Takeuch i Y, Murata M 1995 Phys. Rev. B 52 8283

    [17]

    Tersoff J 1988 Phys. Rev. B 37 6991

    [18]

    Tersoff J 1988 Phys. Rev. B 38 9902

    [19]

    Tersoff J 1989 Phys. Rev. B 39 5566

    [20]

    Gou F, Chen L Z T, Meng C, Qian Q 2007 Appl. Phys. A 88 385

    [21]

    Gou F, Gleeson M A, Kleyn A W 2007 Surf. Sci. 601 4250

    [22]

    Berendsen H J C, Postma J PM, van Gunsteren WF, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684

    [23]

    Gou F, Meng C L, Zhouling Z T, Qian Q 2007 Appl. Surf. Sci. 253 8517

    [24]

    Lu X, Ning J, Qin Y, Qiu Q, Chuanwu Z, Ying Y, Ming J, Gou F 2009 Nucl. Instrum. Methods Phys. Res. Sect. B 267 3242

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出版历程
  • 收稿日期:  2012-06-26
  • 修回日期:  2013-04-18
  • 刊出日期:  2013-08-05

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