STUDY ON DEFECT FORMATION IN BULK CRYSTAL FOR ELECTRONIC DEVICES

电子器件用块状晶体缺陷形成的研究

• 批准号: 09650813
• 负责人: KAKIMOTO Koichi
• 金额: $ 2.11万
• 依托单位: KYUSHU UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 1997
• 资助国家: 日本
• 起止时间: 1997 至 1999
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-09650813/
• 关键词: MOLECULAR DYNAMICS; POINT DEFECTS; IMPURITY; SEMICONDUCTOR; ELECTRONIC DEVICES; DIFFUSION; PRESSURE; MIGRATION; シリコン; 酸素; 拡散係数

Molecular dynamics simulation was carried out to estimate diffusion constants and mechanism of point defects such as a single vacancy and a self-interstitial atom under hydrostatic pressure. Stillinger-Weber potential was used as a model potential, which is widely accepted for modeling of silicon crystals and melts. We obtained the following results on a self-interstitial atom from the calculation. 1) Diffusion constants of self-interstitial are almost independent of pressure within a range from -50 to +50 k bar. 2) A self-interstitial atom diffuses with a formation of dumbbell structure, which is aligned in [110] direction. For single vacancy, the following were clarified. 1) Diffusion constants of vacancy are also independent of pressure within a range from -40 to +40 k bar. 2) A vacancy diffuses with a switching mechanism to nearest neighbor lattice site.Molecular dynamic simulation of an oxygen atom in silicon crystal and the melt was also carried out to obtain diffusion constants of oxygen in the melt. The simulation using mixed potential in the melt in which an oxygen atom and 216 silicon atoms were taken into account has been carried out. Vibration frequencies of oxygen and vacancy-oxygen (V-O) pair in the crystal have been calculated. Calculated frequency of oxygen and V-O pair were 1000 and 800 cmィイD1-1ィエD1, respectively, while experimental results which were obtained from Fourier transform spectra of infrared absorption (FTIR) are 1100 and 830 cmィイD1-1ィエD1, respectively. Oxygen diffusion constant was obtained in elevated temperature of 1700 K. Calculated diffusion constant of oxygen in the melt was 2x10ィイD1-4ィエD1 cmィイD12ィエD1/sec.

采用分子动力学模拟方法，研究了点缺陷（如单空位和自填隙原子）在静水压力下的扩散常数和扩散机制。Stillinger-Weber势被用作硅晶体和熔体的模型势。我们从计算中得到了以下关于自填隙原子的结果。1)在-50 ~+50kbar范围内，自间隙原子的扩散常数几乎与压力无关。2)自填隙原子扩散形成哑铃状结构，沿[110]方向排列。关于单一空缺，澄清如下。1)空位的扩散常数在-40 ~+40kbar范围内与压力无关。2)空位以开关机制向最近邻晶格位置扩散，并对氧原子在硅晶体和熔体中的扩散进行了分子动力学模拟，得到了氧在熔体中的扩散常数。采用混合势法模拟了一个氧原子和216个硅原子的熔体。计算了晶体中氧和空位-氧（V-O）对的振动频率。计算得到的氧和V-O对的频率分别为1000和800 cm-2·D_（1 -1）。在1700 K的高温下测得了氧的扩散常数。氧在熔体中的扩散常数计算值为2 × 10 - 4cm-1·cm-

项目成果

K.Kakimoto,T.Umehara and H.Ozoe: "Molecular dynamics analysis of point defects in silicon near solid-liquid interface"Surface Science. (in print). (2000)

K.Kakimoto、T.Umehara 和 H.Ozoe：“固液界面附近硅中点缺陷的分子动力学分析”表面科学。

K.Kakimoto and H.Ozoe: "Segregation of Oxygen at a solid/liquid interface in silicon" J.Electrochem.Soc.Vol.145. 1692-1695 (1998)

K.Kakimoto 和 H.Ozoe：“硅中固/液界面处的氧分离”J.Electrochem.Soc.Vol.145。

K. Kakimoto, S. Kikuchi and H. Ozoe: "Molecular dynamics simulation of oxygen in silicon melt"J. of Crystal Growth. Vol. 198/199, Part 1. 114-119 (1999)

K. Kakimoto、S. Kikuchi 和 H. Ozoe：“硅熔体中氧的分子动力学模拟”J。

柿本浩一,菊池晋,尾添紘之: "分子動力学法によるシリコン中の酸素の運動解析" 第45回応用物理学関係連合講演会. (発表予定).

Koichi Kakimoto、Susumu Kikuchi、Hiroyuki Ozoe：“利用分子动力学方法对硅中的氧进行运动分析”第 45 届应用物理学会报告会（待发表）。

K. Kakimoto: "Macroscopic and microscopic mass transfer in silicon Czochralski method"J. of Korean Association of Crystal Growth. 9. 381-383 (1999)

K. Kakimoto：“硅直拉法中的宏观和微观传质”J。