高等学校化学学报 ›› 2020, Vol. 41 ›› Issue (11): 2383-2392.doi: 10.7503/cjcu20200417

• 庆祝《高等学校化学学报》复刊40周年专栏 • 上一篇    下一篇

固体异质结界面结构预测方法及AutoInterface程序实现

李晔飞(), 刘智攀()   

  1. 复旦大学化学系, 上海市分子催化和功能材料重点实验室, 物质计算科学教育部重点实验室, 上海 200433
  • 收稿日期:2020-07-01 出版日期:2020-11-10 发布日期:2020-08-24
  • 通讯作者: 李晔飞,刘智攀 E-mail:yefeil@fudan.edu.cn;zpliu@fudan.edu.cn
  • 基金资助:
    国家重点研发计划项目(2018YFA0208600);国家自然科学基金(批准号(21773032);21972023, 21533001, 91545107, 91745201)资助

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 E-mail:yefeil@fudan.edu.cn;zpliu@fudan.edu.cn
  • Supported by:
    the National Key Research and Development Program of China(2018YFA0208600);the National Natural Science Foundation of China(21773032)

摘要:

预测材料异质结的界面原子结构对于理解界面对性能的影响至关重要. 目前, 从理论上预测材料界面结构仍具有极大挑战, 主要是缺乏普适有效的理论计算方法. 本文介绍了本课题组在异质结界面结构预测方面取得的最新进展. 结合马氏体相变唯象理论、 图论和随机表面行走算法, 提出了界面结构的一种有效预测方法, 可以实现自动化的计算预测. 通过GaP/TiO2半导体异质结等展示了该方法的有效性和在催化等领域的应用前景.

关键词: 异质结界面结构预测, 马氏体相变唯象理论, 图论, 随机表面行走

Abstract:

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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