Multiscale modeling of stress-mediated diffusion in silicon: Ab initio to continuum
Multiscale modeling of stress-mediated diffusion in silicon: Ab initio to continuum
复制标题
硅中应力介导扩散的多尺度建模：从头到连续体
DOI：
10.1063/1.1336158
复制
发表时间：
2000
影响因子：
4
通讯作者：
W. Windl
中科院分区：
文献类型：
--
作者：
M. Laudon;N. Carlson;M. Masquelier;M. Daw;W. Windl
在这封信中，我们提出了一种完整的方法来模拟一般各向异性非均匀应力对硅中掺杂扩散的影响。宏观扩散方程由微观过渡态理论导出；微观参数由第一性原理计算；基于相关材料中的应力测量作为温度函数的特征尺度应力预测方法已被发展。所开发的方法在连续介质求解器中实现，并被用于研究锡金属门系统。预测了衬底中的压应力场，导致了横向硼扩散的增强。这种增强，我们的模型主要归因于溶解度效应，与实验很好地一致。
In this letter, we present the development of a complete methodology to simulate the effects of general anisotropic nonuniform stress on dopant diffusion in silicon. The macroscopic diffusion equation is derived from microscopic transition-state theory; the microscopic parameters are calculated from first principles; a feature-scale stress-prediction methodology based on stress measurements in the relevant materials as a function of temperature has been developed. The developed methodology, implemented in a continuum solver, is used to investigate a TiN metal gate system. A compressive stress field is predicted in the substrate, resulting in an enhancement in lateral boron diffusion. This enhancement, which our model attributes mostly to solubility effects, is in good agreement with experiment.