TY - JOUR
T1 - Molecular-dynamics study of defect formation in a-Si:H
AU - Park, Young K.
AU - Myles, Charles W.
N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 1995
Y1 - 1995
N2 - Molecular-dynamics simulations have been performed to investigate the defect formation associated with the Staebler-Wronski (SW) effect in undoped a-Si:H and the role that H plays in this process. Semiempirical Si-Si and Si-H total-energy functionals were used to obtain the forces needed for these simulations. Two a-Si:H random networks proposed by Guttman and Fong [Phys. Rev. B 26, 6756 (1982)], a monohydride system and a dihydride system, both of which contain 54 Si and 6 H atoms, were used as initial configurations. The bond-breaking model of the SW effect was assumed, and a localized excitation was used to model the nonradiative energy transfer from photoexcited electron-hole pairs to the system. Our results indicate that the monohydride system is considerably more stable against localized excitations than the dihydride system. We also find that, at least within the bond-breaking model, H is probably not involved in the defect formation associated with the SW effect in undoped a-Si:H.
AB - Molecular-dynamics simulations have been performed to investigate the defect formation associated with the Staebler-Wronski (SW) effect in undoped a-Si:H and the role that H plays in this process. Semiempirical Si-Si and Si-H total-energy functionals were used to obtain the forces needed for these simulations. Two a-Si:H random networks proposed by Guttman and Fong [Phys. Rev. B 26, 6756 (1982)], a monohydride system and a dihydride system, both of which contain 54 Si and 6 H atoms, were used as initial configurations. The bond-breaking model of the SW effect was assumed, and a localized excitation was used to model the nonradiative energy transfer from photoexcited electron-hole pairs to the system. Our results indicate that the monohydride system is considerably more stable against localized excitations than the dihydride system. We also find that, at least within the bond-breaking model, H is probably not involved in the defect formation associated with the SW effect in undoped a-Si:H.
UR - http://www.scopus.com/inward/record.url?scp=0005931450&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.51.1671
DO - 10.1103/PhysRevB.51.1671
M3 - Article
AN - SCOPUS:0005931450
VL - 51
SP - 1671
EP - 1679
JO - Physical Review B
JF - Physical Review B
SN - 0163-1829
IS - 3
ER -