Chemical Journal of Chinese Universities ›› 2020, Vol. 41 ›› Issue (11): 2383-2392.doi: 10.7503/cjcu20200417

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Structure Prediction of Heterojunction Interfaces and the Application of AutoInterface Program

LI Yefei(), LIU Zhipan()   

  1. Shanghai Key Laboratory of Molecular Catalysis and Innovative Material,Key Laboratory of Computional Physical Science,Ministry of Education,Department of Chemistry,Fudan University,Shanghai 200433,China
  • Received:2020-07-01 Online:2020-11-10 Published:2020-08-24
  • Contact: LI Yefei,LIU Zhipan;
  • Supported by:
    the National Key Research and Development Program of China(2018YFA0208600);the National Natural Science Foundation of China(21773032)


The interface in heterojunction plays an essential role in the performance of devices. To date, the structure prediction of the heterojunction interface is challenging. This paper introduces the recent theoretical process in this field. By combining the phenomenological theory of martensitic crystallography, graph theory, and stochastic surface walking method, we have developed an approach to predict the structure of the heterojunction.

Key words: Structure prediction of heterojunction interface, Phenomenological theory of martensitic crystallography, Graph theory, Stochastic surface walking method

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