DFT calculation of the stability and mobility of noble gas atoms in silicon

Investigation of helium interstitials aggregation in silicon: Why bubbles formation by a self-trapping mechanism does not work

“…This is confirmed by previous investigations [8][9][10][11]13], although the reported formation energies vary from 0.77 eV [8] to 1.28 eV [9]. Possible other locations are the hexagonal and bond-center sites.…”

“…Possible other locations are the hexagonal and bond-center sites. Both are higher in energy than the tetrahedral site [11,13], and in the following only tetrahedral interstitials will be considered. The formation energy E f of a single interstitial is 0.992 eV as computed with our computational setup.…”

“…In fact, most of the available data concern the structure and stability of a single helium atom, in interstitial configuration or interacting with mono and divacancies [8][9][10][11][12][13]. It seems that only Alatalo and co-workers have studied the interaction between two interstitial helium atoms [8].…”

First principles calculation of noble gas atoms properties in 3C–SiC

“…Our first goal is to find the most stable configuration for a single NG atom in 3C-SiC bulk. We initially supposed that NG atoms prefer to be located as far away as possible from Si and C atoms, as in Si [37][38][39]. Thus, two high symmetry possible candidates are the tetrahedral (T) and hexagonal (H) interstitial configurations ( Fig.…”

“…Since two different energy gains are possible when He or Ne relax in T Si or T C , the energy curvature in H is asymmetric. The weak stability observed in bulk silicon [37] is lost and the relaxation in T Si is favored. However, for large NG atoms such as Kr and Xe, the deformation is large enough to trap the NG atom in the lattice, like for Xe in silicon [37].…”