元素掺杂对Bi电迁移影响的第一原理计算-中国有色金属学报.PDF

21 4 2011 4 Vol.21 No.4 The Chinese Journal of Nonferrous Metals Apr. 2011 1004-0609(2011)04-0875-07 Bi ( 110016) SnBi Bi SnBi Zn Sb Bi Sb Bi 0.32 eV 0.46 eV1.14 eV 1.18 eVZn Bi 0.32 eV 0.48 eV1.14 eV 1.22 eVZn Sb Bi Zn Sb Sb Bi p Sn Bi p Sb Bi Sn-Bi Bi Zn Bi p Sn Bi ZnBi SnBi Zn Bi Sb Zn SnBi Bi SnBi TN406 A First-principles calculations of doped elements on electromigration of Bi PANG Xue-yong, LIU Zhi-quan, WANG Shao-qing, SHANG Jian-ku (Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China) Abstract: The first-principles calculations on the elemental doping in SnBi lead-free solders were performed, aiming to inhabit electromigration of Bi element during microelectronic packaging. Zn and Sb elements were theoretically added into SnBi system, and the diffusion barrier energy of Bi was calculated with nudged elastic band (NEB) methods. The results show that, after Sb doping, the diffusion barrier energy of Bi increases from 0.32 eV to 0.46 eV, and the diffusion activation energy of Bi increases from 1.14 eV to 1.18 eV. On the other hand, after Zn doping, the diffusion barrier energy of Bi increases from 0.32 eV to 0.48 eV, and the diffusion activation energy of Bi increases from 1.14 eV to 1.22 eV. Zn and Sb can inhabit the diffusion of Bi during electromigration. The density of states (DOS) analyses show that p-state curves of Sb and Bi almost completely overlap, which indicates that Sb and Bi has stronger covalent bonding than Sn-Bi, thereby increases the diffusion barrier energy of Bi. The calculated DOS of Zn and Bi is t