Ab initio calculation of the growth of Te nanorods and Bi_2Te_3 nanoplatelets  

作　　者：田晓庆 杜世萱 高鸿钧 

机构地区：[1]Nanoscale Physics & Devices Laboratory, Institute of Physics, Chinese Academy of Sciences

出　　处：《Chinese Physics B》2008年第1期286-289,共4页中国物理B（英文版）

基　　金：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)

摘　　要：In this paper the growth mechanism of a Te/Bi2Te3 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 Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation.In this paper the growth mechanism of a Te/Bi2Te3 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 Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 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 Bi2Te3 nanoplatelet 

分 类 号：TB383.1[一般工业技术—材料科学与工程]