A b initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

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.

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

In this paper the growth mechanism of a Te/Bi生长机制;Te;纳米棒;Bi2Te3{ab initio} calculation,growth mechanism, Te nanorod, Bi生长机制;Te;纳米棒;Bi2Te3{ab initio} calculation,growth mechanism, Te nanorod, Bi生长机制;Te;纳米棒;Bi2Te3ab initio calculation, growth mechanism, Te nanorod, Bi2Te3 nanoplateletProject supported by the NationalNatural Science Foundation of China (Grant No 10774176), the NationBasic Research Program of China (Grant Nos 2006CB921305 and 2006CB806202).2007-05-162007-06-06In 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.Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, China;Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, China;Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, ChinaE-mail： hjgao@aphy.iphy.ac.cn/qk/85823A/200801/26433202.html{2}$Te生长机制;Te;纳米棒;Bi2Te3ab initio calculation, growth mechanism, Te nanorod, Bi2Te3 nanoplateletProject supported by the NationalNatural Science Foundation of China (Grant No 10774176), the NationBasic Research Program of China (Grant Nos 2006CB921305 and 2006CB806202).2007-05-162007-06-06In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te （001） surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te （110）. This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation.Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, China;Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, China;Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, ChinaE-mail： hjgao@aphy.iphy.ac.cn/qk/85823A/200801/26433202.html{3}$ nanoplateletProject supported by the NationalNatural Science Foundation of China (Grant No 10774176), the NationBasic Research Program of China (Grant Nos 2006CB921305 and 2006CB806202).2007-05-162007-06-06In 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.Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, China;Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, China;Nanoscale Physics & Devices Laboratory, Institute ofPhysics, Chinese Academy of Sciences, Beijing 100080, ChinaE-mail： hjgao@aphy.iphy.ac.cn/qk/85823A/200801/26433202.html7115A, 6860,6150In this paper the growth mechanism of a Te/Bi$_{2}$Te$_{3}$ novelstructure is studied by textit{ab-initio} calculations. The resultsshow that the growth of Te nanorods is determined by the adsorptionenergy of Te atoms on different crystalline Te surfaces. Theadsorption energy of Te on the Te (001) surface is 3.29 eV, which isabout 0.25 eV higher than that of Te on the Te (110). This energydifference makes the preferential growth direction along the $<001>$direction. In addition, the higher surface energy ofBi$_{2}$Te$_{3}$ (110) and the lattice misfit between crystallineBi$_{2}$Te$_{3}$ and Te along $<001>$ direction are considered toexplain the growth of the Bi$_{2}$Te$_{3}$ nanoplatelets, in whichVolmer--Weber model is used. The theoretical results are inagreement with experimental observation.