Ab Initio Calculation of F Atom Desorption in Tungsten Chemical Vapor Deposition Process Using WF6 and H2

Chemical vapor deposition (CVD) of tungsten is widely used in semiconductor devices. In this process, although many atoms are expected to adsorb on a surface during the deposition, the behavior of these atoms has not been understood well. In this study, we have first investigated the reduction step of F adsorbates by H adsorbates on a W surface by density functional theory. The calculated reaction heat (36.5 kcal/mol) is in good agreement with the experimentally estimated value.