中国物理B ›› 2008, Vol. 17 ›› Issue (1): 286-289.doi: 10.1088/1674-1056/17/1/050

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Ab initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

田晓庆, 杜世萱, 高鸿钧   

  1. Nanoscale Physics & Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • 出版日期:2008-01-20 发布日期:2008-01-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10774176), the Nation Basic Research Program of China (Grant Nos 2006CB921305 and 2006CB806202).

Ab initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

Tian Xiao-Qing(田晓庆), Du Shi-Xuan(杜世萱), and Gao Hong-Jun(高鸿钧)†   

  1. Nanoscale Physics & Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • Online:2008-01-20 Published:2008-01-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10774176), the Nation Basic Research Program of China (Grant Nos 2006CB921305 and 2006CB806202).

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摘要： In this paper the growth mechanism of a Te/Bi$_{2}$Te$_{3}$ novel structure is studied by \textit{ab-initio} calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te (001) surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te (110). This energy difference makes the preferential growth direction along the $$ direction. In addition, the higher surface energy of Bi$_{2}$Te$_{3}$ (110) and the lattice misfit between crystalline Bi$_{2}$Te$_{3}$ and Te along $$ direction are considered to explain the growth of the Bi$_{2}$Te$_{3}$ nanoplatelets, in which Volmer--Weber model is used. The theoretical results are in agreement with experimental observation.

关键词: {ab initio} calculation, growth mechanism, Te nanorod, Bi$_{2}$Te$_{3}$ nanoplatelet

Abstract: In this paper the growth mechanism of a Te/Bi$_{2}$Te$_{3}$ novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te (001) surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te (110). This energy difference makes the preferential growth direction along the $<001>$ direction. In addition, the higher surface energy of Bi$_{2}$Te$_{3}$ (110) and the lattice misfit between crystalline Bi$_{2}$Te$_{3}$ and Te along $<001>$ direction are considered to explain the growth of the Bi$_{2}$Te$_{3}$ nanoplatelets, in which Volmer--Weber model is used. The theoretical results are in agreement with experimental observation.

Key words: ab initio calculation, growth mechanism, Te nanorod, Bi$_{2}$Te$_{3}$ nanoplatelet

中图分类号:  (Methods of micro- and nanofabrication and processing)

  • 81.16.-c
68.43.-h (Chemisorption/physisorption: adsorbates on surfaces) 68.35.Md (Surface thermodynamics, surface energies)