Abstract Control of intrinsic point defects (vacancy V and interstitial Si I) at the atomic level is required for Si substrates to satisfy the performance demands of the latest semiconductor devices. Sugimura et al. [1] recently reported that doping hydrogen (H) atoms during Czochralski Si crystal growth affects the point defect behavior in two ways: (i) Si crystal becomes more V rich and (ii) the formation of dislocation clusters is suppressed. The finding of (ii) suggests that H-doping is a promising technique for the mass production of Si substrates used for power devices, among other applications. However, the effect of H-doping on point defect behavior during Si crystal growth is not yet fully understood. The purpose of the present study is to clarify the finding of (i). We performed first principles calculation of the formation energy and formation (vibration) entropy of V and I in the area influenced by the H atom in supercells composed of 64 and 216 Si atoms and then obtained the concentration of point defects incorporated at the melt/solid interface on the basis of the results. Our main findings are as follows. (1) There are three structures of hydrogen-vacancy complex (H-V) where the V formation energy remarkably decreases and four structures of hydrogen-interstitial Si complex (H-I) where the I formation energy remarkably decreases. (2) The H impact on V concentration is larger than that on I concentration and becomes apparent when H concentration is higher than 1015/cm3. (3) The experimental finding of H impact on the concentration of intrinsic point defects is explained quantitatively.

中文翻译：

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直拉硅晶体生长过程中氢对本征点缺陷浓度影响的理论研究

摘要 Si衬底需要在原子水平上控制本征点缺陷（空位V和间隙Si I）以满足最新半导体器件的性能需求。杉村等。[1] 最近报道，在直拉硅晶体生长过程中掺杂氢 (H) 原子以两种方式影响点缺陷行为：(i) 硅晶体变得更富含 V 和 (ii) 位错簇的形成受到抑制。(ii) 的发现表明，H 掺杂是一种用于大规模生产用于功率器件等应用的 Si 衬底的有前途的技术。然而，H 掺杂对 Si 晶体生长过程中点缺陷行为的影响尚不完全清楚。本研究的目的是澄清（i）的发现。我们对由 64 和 216 个 Si 原子组成的超胞中受 H 原子影响的区域中 V 和 I 的形成能和形成（振动）熵进行了第一性原理计算，然后获得了熔体/固体中掺入的点缺陷浓度基于结果的界面。我们的主要发现如下。(1) V形成能显着降低的氢空位复合物(HV)有3种结构，I形成能显着降低的氢-填隙Si复合物(HI)有4种结构。(2) H 对 V 浓度的影响大于对 I 浓度的影响，当 H 浓度高于 1015/cm3 时变得明显。(3)定量解释了H对本征点缺陷浓度影响的实验结果。