TY - JOUR
T1 - Structural and vibrational properties of {N,N} pairs and {N,H} complexes in Si
AU - McAfee, J. L.
AU - Ren, He
AU - Estreicher, S. K.
PY - 2004/4
Y1 - 2004/4
N2 - First-principles molecular-dynamics simulations are used to predict the structures and binding energies of interstitial nitrogen Ni, substitutional nitrogen Ns, the Ni-self-interstitial complex, the {Ni,Ni}, {Ni,Ns} = {N2,V}, and {Ns,Ns} = {N2,V 2} pairs (V is the vacancy). The interactions of N with H in Si are studied and the properties of several {N,H} complexes are predicted. The dynamical matrices yield many new local and pseudolocal vibrational modes associated with the impurities and their Si nearest neighbors. The unidentified {N,H}-related infrared absorption line reported by Pajot et al. is assigned to the {Ns,H} complex.
AB - First-principles molecular-dynamics simulations are used to predict the structures and binding energies of interstitial nitrogen Ni, substitutional nitrogen Ns, the Ni-self-interstitial complex, the {Ni,Ni}, {Ni,Ns} = {N2,V}, and {Ns,Ns} = {N2,V 2} pairs (V is the vacancy). The interactions of N with H in Si are studied and the properties of several {N,H} complexes are predicted. The dynamical matrices yield many new local and pseudolocal vibrational modes associated with the impurities and their Si nearest neighbors. The unidentified {N,H}-related infrared absorption line reported by Pajot et al. is assigned to the {Ns,H} complex.
UR - http://www.scopus.com/inward/record.url?scp=37649031104&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.69.165206
DO - 10.1103/PhysRevB.69.165206
M3 - Article
AN - SCOPUS:37649031104
SN - 0163-1829
VL - 69
SP - 165206-1-165206-10
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 16
M1 - 165206
ER -