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Title: Electronic structures of Β -Si3 N4 (0001) /Si (111) interfaces: Perfect bonding and dangling bond effects
Authors: Yang, M. 
Wu, R.Q. 
Deng, W.S.
Shen, L. 
Sha, Z.D.
Cai, Y.Q. 
Feng, Y.P. 
Wang, S.J.
Issue Date: 2009
Citation: Yang, M., Wu, R.Q., Deng, W.S., Shen, L., Sha, Z.D., Cai, Y.Q., Feng, Y.P., Wang, S.J. (2009). Electronic structures of Β -Si3 N4 (0001) /Si (111) interfaces: Perfect bonding and dangling bond effects. Journal of Applied Physics 105 (2) : -. ScholarBank@NUS Repository.
Abstract: First-principles calculations based on density-functional theory and the generalized gradient approximations have been carried out to investigate interface properties of Β -Si3 N4 /Si (111) systemically. An interface structure without dangling bonds at the interface was proposed, and this interface structure was found energetically more favorable than the existing model. Perfect bonding structure and strong Si-N bonds at the interface due to the charge transfer from Si atoms to N atoms result in this stable interface structure. The calculated band offsets of this interface structure are in agreement with previous theoretical estimations and experimental results. Besides, we also studied the effects of dangling bonds at the interface on electronic properties of Β -Si3 N4 /Si (111). Dangling bonds would slightly decrease the valence band offset and generate gap states at the interface. The hydrogen saturated interface shows better electronic properties but the low dissociation energy of Si-H bonds would be a problem in applications. © 2009 American Institute of Physics.
Source Title: Journal of Applied Physics
ISSN: 00218979
DOI: 10.1063/1.3072625
Appears in Collections:Staff Publications

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