Epitaxy by Chemical Vapor Deposition (CVD) is a commonly used technique for the growth of Si alloys in microelectronic devices. In this work, we perform Density Functional Theory (DFT) simulations to study the impact of H coverage on the dissociative adsorption of silane on a Si(001) surface. Silane adsorption is systematically found thermodynamically favorable but its kinetics is limited by H${}_2$ desorption which exhibits an activation energy of 2.4 eV. In addition, our calculations suggest that hydrogenated surfaces tend to reduce the adsorption activation energies compared to uncovered surfaces. This work provides an atomistic description of the SiH${}_4$ adsorption mechanisms and associated energies for the modeling of the epitaxial deposition process using large scale simulation methods.

化学气相沉积 (CVD) 外延是微电子器件中硅合金生长的常用技术。在这项工作中，我们进行了密度泛函理论 (DFT) 模拟，以研究 H 覆盖对硅烷在 Si(001) 表面上解离吸附的影响。系统地发现硅烷吸附在热力学上是有利的，但其动力学受到 H 的限制${}_2$解吸，其活化能为 2.4 eV。此外，我们的计算表明，与未覆盖的表面相比，氢化表面倾向于降低吸附活化能。这项工作提供了 SiH 的原子描述${}_4$使用大规模模拟方法模拟外延沉积过程的吸附机制和相关能量。