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首页> 外文期刊>Physica, B. Condensed Matter >Effect of pressure on oxygen diffusion jump in Si: quantum-chemical simulations
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Effect of pressure on oxygen diffusion jump in Si: quantum-chemical simulations

机译：压力对硅中氧扩散跃迁的影响：量子化学模拟

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A theoretical modeling of the oxygen diffusivity in crystalline silicon both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the diffusion process of an interstitial oxygen atom (O-i) is controlled by the optimum configuration of three silicon atoms nearest to O-i. The calculated values of the activation energy DeltaE(a) = 2.59 eV and pre-exponential factor D-0 = 0.28 cm(2) s(-1) are in good agreement with the experimental ones and for the first time described perfectly as an experimental dependence of the O-i diffusion constant in the temperature range 350-1200degreesC. Hydrostatic pressure (P less than or equal to 80 kbar) results in a linear decrease of the diffusion barrier (partial derivative(P)DeltaE(a)(P) = -4.38 x 10(-3) eV kbar(-1)). The calculated pressure dependence of O-i diffusivity agrees well with the pressure-enhanced initial growth of oxygen-related thermal donors. (C) 2003 Elsevier B.V. All rights reserved. [References: 10]
机译：使用分子力学，半经验和从头算方法对常压和高静水压下晶体硅中氧扩散率进行了理论建模。已经确定，间隙氧原子（O-i）的扩散过程是由三个最接近O-i的硅原子的最佳构型控制的。活化能DeltaE（a）= 2.59 eV和指数前系数D-0 = 0.28 cm（2）s（-1）的计算值与实验值非常吻合，并且首次完美地描述为在350-1200摄氏度的温度范围内，Oi扩散常数的实验依赖性。静水压力（P小于或等于80 kbar）导致扩散势垒线性减小（偏导数（P）DeltaE（a）（P）= -4.38 x 10（-3）eV kbar（-1）） 。所计算的O-i扩散率的压力依赖性与与氧有关的热供体的压力增强的初始生长非常吻合。 （C）2003 Elsevier B.V.保留所有权利。 [参考：10]

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