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Chin. Phys. B, 2008, Vol. 17(1): 286-289    DOI: 10.1088/1674-1056/17/1/050

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)
Nanoscale Physics & Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
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.
Keywords:  ab initio calculation      growth mechanism      Te nanorod      Bi$_{2}$Te$_{3}$ nanoplatelet  
Accepted manuscript online: 
PACS:  81.16.-c (Methods of micro- and nanofabrication and processing)  
  68.43.-h (Chemisorption/physisorption: adsorbates on surfaces)  
  68.35.Md (Surface thermodynamics, surface energies)  
Fund: 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).

Cite this article: 

Tian Xiao-Qing(田晓庆), Du Shi-Xuan(杜世萱), and Gao Hong-Jun(高鸿钧) Ab initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets 2008 Chin. Phys. B 17 286

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