SCIENCE CHINA Information Sciences, Volume 60 , Issue 3 : 032103(2017) https://doi.org/10.1007/s11432-014-0876-4

Structure descriptor for surface passivation in the simulation of atomistic models

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  • ReceivedMar 21, 2015
  • AcceptedJul 27, 2015
  • PublishedNov 18, 2016


Surface passivation is an essential step for atomistic simulations. There can be many possible surface passivation results for a given device model, such as semiconductor devices that consist of Si, GaAs, or other materials because the bonding directions of the surface atoms may not be unique. Based on the structure analysis of the given model, a generation method with structure descriptor~(SDG) is proposed for surface passivation. Compared with other existing solutions, the SDG method not only provides trimmer results, but also reduces the torsion angle energy of the model, which is preferred in the simulation of atomistic models. The efficiency of this method was validated through test results from several applications.

Funded by

National Natural Science Foundation of China~(61272019)

Hong Kong Research Grant Council~(AOE/P-04/08)



This work was supported by Hong Kong Research Grant Council~(AOE/P-04/08) and National Natural Science Foundation of China~(Grant No. 61272019).


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