MICROSCOPIC MECHANISM OF ATOMIC DIFFUSION IN SI UNDER PRESSURE

被引:50
作者
SUGINO, O
OSHIYAMA, A
机构
[1] Microelectronics Research Laboratories, NEC Corporation, Tsukuba 305
来源
PHYSICAL REVIEW B | 1992年 / 46卷 / 19期
关键词
D O I
10.1103/PhysRevB.46.12335
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We have performed the first-principles total-energy calculations on the atomic diffusion of group-V impurities in Si, and have revealed the pressure effect on the activation energy of the diffusion. For the vacancy mechanism, the activation energies for P, As, and Sb decrease with pressure. For the interstitial mechanism, on the other hand, the formation energy of the interstitial impurity shows a general tendency to increase with pressure. Combining the results with the experimental data, we have concluded that there is a dominant contribution of the vacancy mechanism for the As diffusion. The microscopic origin of the pressure dependence is clarified in terms of the local strain around the defects. The negative pressure dependence common to the group-V impurities for the vacancy-mediated diffusion is well explained by the peculiar nature of the isolated vacancy: (a) breathing distortion of the surrounding Si atoms toward the vacancy site, which gives rise to a tensile strain around the vacancy, and (b) the characters of the wave function and the lattice distortion originating from the vacancy, which cause the weak vacancy-impurity interaction. The positive pressure dependence for the interstitial-mediated diffusion is closely related to the atomic structures of the interstitial impurities which cause compressive strain to the surrounding Si-Si bonds.
引用
收藏
页码:12335 / 12341
页数:7
相关论文
共 29 条
[1]   PRESSURE EFFECTS ON SELF-DIFFUSION IN SILICON [J].
ANTONELLI, A ;
BERNHOLC, J .
PHYSICAL REVIEW B, 1989, 40 (15) :10643-10646
[2]  
Aziz M.J., 1985, MATERIALS RES SOC S, V36, P101
[3]   PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].
BACHELET, GB ;
HAMANN, DR ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228
[4]   MEAN-VALUE POINT IN BRILLOUIN ZONE [J].
BALDERESCHI, A .
PHYSICAL REVIEW B, 1973, 7 (12) :5212-5215
[5]  
BYLANDER DM, 1990, PHYS REV B, V42, P194
[6]   UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474
[7]   MICROSCOPIC THEORY OF IMPURITY-DEFECT REACTIONS AND IMPURITY DIFFUSION IN SILICON [J].
CAR, R ;
KELLY, PJ ;
OSHIYAMA, A ;
PANTELIDES, ST .
PHYSICAL REVIEW LETTERS, 1985, 54 (04) :360-363
[8]   MICROSCOPIC THEORY OF ATOMIC DIFFUSION MECHANISMS IN SILICON [J].
CAR, R ;
KELLY, PJ ;
OSHIYAMA, A ;
PANTELIDES, ST .
PHYSICAL REVIEW LETTERS, 1984, 52 (20) :1814-1817
[9]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[10]   DEFECTS IN IRRADIATED SILICON - ELECTRON PARAMAGNETIC RESONANCE AND ELECTRON-NUCLEAR DOUBLE RESONANCE OF ARSENIC- AND ANTIMONY-VACANCY PAIRS [J].
ELKIN, EL ;
WATKINS, GD .
PHYSICAL REVIEW, 1968, 174 (03) :881-&