Classical interatomic potential model for Si/H/Br systems and its application to atomistic Si etching simulation by HBr+

Nagaoka, T.; Eriguchi, K.; Ono, K.; Ohta, H.
January 2009
Journal of Applied Physics;Jan2009, Vol. 105 Issue 2, pN.PAG
Academic Journal
An interatomic potential model for Si/H/Br systems has been developed for performing classical molecular dynamics simulations of Si etching processes by HBr plasmas. The potential form used here is the improved Stillinger–Weber potential function involving a correction term in order to predict the reaction dynamics more accurately. Parameters were determined based on ab initio data obtained from previous works on Si/Br systems by [Ohta et al. J. Appl. Phys. 104, 073302 (2008)]. By using this model, we performed Si etching simulations by monoenergetic HBr+ and Br+ beams. H atom has about 1% of the translational energy of cluster ions due to the small H/Br mass ratio (=1.0/79.9); therefore, H atoms in HBr+ behave like H radicals. This results in higher etch yields by HBr+ than those by Br+ in the low-energy region (less than 100 eV). This can be attributed to the chemical enhancement induced by the formation of Si–H bonds. On the other hand, yields by HBr+ and Br+ were almost the same in the high-energy region (more than 100 eV), where physical sputtering was relatively dominant and the contribution of H was small.


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