TY - JOUR
T1 - Radiation-induced formation of H*2 in silicon
AU - Estreicher, S. K.
AU - Hastings, J. L.
AU - Feeders, P. A.
PY - 1999
Y1 - 1999
N2 - Two kinds of hydrogen dimers have been observed in c-Si: the interstitial H2 molecule and the H*2 complex. Theory predicts that H2 and H*2 are within a few tenths of an eV of each other, but the two centers have never been observed to coexist. Instead, the irradiation of samples rich in H2 induces its conversion into H*2. No such conversion has been thermally induced, and H*2 is seen only in irradiated material. In the present paper, ab initio molecular-dynamics simulations demonstrate in real time how these reactions occur. A vacancy (V) or a self-interstitial (I) break up interstitial H2resulting in the (V, H, H) or (I, H, H) complex. Then V-I recombination forms H*2as in (I, H, H)+V → H*2.
AB - Two kinds of hydrogen dimers have been observed in c-Si: the interstitial H2 molecule and the H*2 complex. Theory predicts that H2 and H*2 are within a few tenths of an eV of each other, but the two centers have never been observed to coexist. Instead, the irradiation of samples rich in H2 induces its conversion into H*2. No such conversion has been thermally induced, and H*2 is seen only in irradiated material. In the present paper, ab initio molecular-dynamics simulations demonstrate in real time how these reactions occur. A vacancy (V) or a self-interstitial (I) break up interstitial H2resulting in the (V, H, H) or (I, H, H) complex. Then V-I recombination forms H*2as in (I, H, H)+V → H*2.
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U2 - 10.1103/PhysRevLett.82.815
DO - 10.1103/PhysRevLett.82.815
M3 - Article
AN - SCOPUS:0000294985
SN - 0031-9007
VL - 82
SP - 815
EP - 818
JO - Physical Review Letters
JF - Physical Review Letters
IS - 4
ER -