The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires


Autoria(s): Xu, Q; Li, JB; Li, SS; Xia, JB
Data(s)

2008

Resumo

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

Chinese Academy of Sciences National Natural Science Foundation of China Major State Basic Research Project NTU 0421010077 The authors would like to thank Dr. Su-Huai Wei and Professor Wei-Jun Fan for helpful discussions. J. L. gratefully acknowledges financial support from the "One-hundred Talents Plan" of the Chinese Academy of Sciences. This work was supported by the National Natural Science Foundation of China and the special funds for Major State Basic Research Project. The work at NTU was supported by ASTAR Grant No. 0421010077.

Identificador

http://ir.semi.ac.cn/handle/172111/6352

http://www.irgrid.ac.cn/handle/1471x/62914

Idioma(s)

英语

Fonte

Xu, Q ; Li, JB ; Li, SS ; Xia, JB .The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires ,JOURNAL OF APPLIED PHYSICS,2008 ,104(8): Art. No. 084307

Palavras-Chave #半导体物理 #EXCHANGE INTERACTION #SEMICONDUCTORS #GAAS #ENERGIES #DOTS #MN
Tipo

期刊论文