中国物理B ›› 2009, Vol. 18 ›› Issue (7): 2920-2924.doi: 10.1088/1674-1056/18/7/050

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Thermal stability of silicon nanowires: atomistic simulation study

刘文亮, 张凯旺, 钟建新   

  1. Department of Physics, Xiangtan University, Xiangtan 411105, China
  • 收稿日期:2008-06-09 修回日期:2008-07-30 出版日期:2009-07-20 发布日期:2009-07-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10774127).

Thermal stability of silicon nanowires: atomistic simulation study

Liu Wen-Liang(刘文亮)†, Zhang Kai-Wang(张凯旺), and Zhong Jian-Xin(钟建新)   

  1. Department of Physics, Xiangtan University, Xiangtan 411105, China
  • Received:2008-06-09 Revised:2008-07-30 Online:2009-07-20 Published:2009-07-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10774127).

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摘要： Using the Stillinger--Weber (SW) potential model, we investigate the thermal stability of pristine silicon nanowires based on classical molecular dynamics (MD) simulations. We explore the structural evolutions and the Lindemann indices of silicon nanowires at different temperatures in order to unveil atomic-level melting behaviour of silicon nanowires. The simulation results show that silicon nanowires with surface reconstructions have higher thermal stability than those without surface reconstructions, and that silicon nanowires with perpendicular dimmer rows on the two (100) surfaces have somewhat higher thermal stability than nanowires with parallel dimmer rows on the two (100) surfaces. Furthermore, the melting temperature of silicon nanowires increases as their diameter increases and reaches a saturation value close to the melting temperature of bulk silicon. The value of the Lindemann index for melting silicon nanowires is 0.037.

Abstract: Using the Stillinger--Weber (SW) potential model, we investigate the thermal stability of pristine silicon nanowires based on classical molecular dynamics (MD) simulations. We explore the structural evolutions and the Lindemann indices of silicon nanowires at different temperatures in order to unveil atomic-level melting behaviour of silicon nanowires. The simulation results show that silicon nanowires with surface reconstructions have higher thermal stability than those without surface reconstructions, and that silicon nanowires with perpendicular dimmer rows on the two (100) surfaces have somewhat higher thermal stability than nanowires with parallel dimmer rows on the two (100) surfaces. Furthermore, the melting temperature of silicon nanowires increases as their diameter increases and reaches a saturation value close to the melting temperature of bulk silicon. The value of the Lindemann index for melting silicon nanowires is 0.037.

Key words: molecular dynamics, silicon nanowires, thermal stability, melting points

中图分类号: 

  • 65.80.+n
68.35.B- (Structure of clean surfaces (and surface reconstruction)) 68.65.La (Quantum wires (patterned in quantum wells))