Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.
J Phys Condens Matter. 2012 Mar 14;24(10):104002. doi: 10.1088/0953-8984/24/10/104002.
By means of first-principles calculations we studied the decomposition pathways of SiH₃ on Ge(100) and of GeH₃ on Si(100), of interest for the growth of crystalline SiGe alloys and Si/Ge heterostructures by plasma-enhanced chemical vapor deposition. We also investigated H desorption via reaction of two adsorbed SiH₂/GeH₂ species (β₂ reaction) or via Eley-Rideal abstraction of surface H atoms from the impinging SiH₃ and GeH₃ species. The calculated activation energies for the different processes suggest that the rate-limiting step for the growth of Si/Ge systems is still the β₂ reaction of two SiH₂ as in the growth of crystalline Si.
我们通过第一性原理计算研究了 SiH₃ 在 Ge(100)上和 GeH₃ 在 Si(100)上的分解途径，这对于通过等离子体增强化学气相沉积生长晶体 SiGe 合金和 Si/Ge 异质结构很有意义。我们还研究了通过两个吸附的 SiH₂/GeH₂ 物种（β₂反应）或通过从撞击的 SiH₃ 和 GeH₃ 物种中抽取表面 H 原子的 Eley-Rideal 抽提来进行 H 脱附。不同过程的计算活化能表明，Si/Ge 体系生长的速率限制步骤仍然是两个 SiH₂ 的 β₂反应，就像在晶体 Si 的生长中一样。
