Database Construction for Two-Dimensional Material-Substrate Interfaces  

作　　者：Xian-Li Zhang Jinbo Pan Xin Jin Yan-Fang Zhang Jia-Tao Sun Yu-Yang Zhang Shixuan Du 张现利;潘金波;金鑫;张艳芳;孙家涛;张余洋;杜世萱(Beijing National Laboratory for Condensed Matter Physics,and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;School of Physics,University of Chinese Academy of Sciences,Beijing 100049,China;School of Information and Electronics,MIIT Key Laboratory for Low-Dimensional Quantum Structure and Devices,Beijing Institute of Technology,Beijing 100081,China;CAS Center for Excellence in Topological Quantum Computation,University of Chinese Academy of Sciences,Beijing 100190,China;Songshan Lake Materials Laboratory,Dongguan 523808,China)

机构地区：[1]Beijing National Laboratory for Condensed Matter Physics,and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [2]School of Physics,University of Chinese Academy of Sciences,Beijing 100049,China [3]School of Information and Electronics,MIIT Key Laboratory for Low-Dimensional Quantum Structure and Devices,Beijing Institute of Technology,Beijing 100081,China [4]CAS Center for Excellence in Topological Quantum Computation,University of Chinese Academy of Sciences,Beijing 100190,China [5]Songshan Lake Materials Laboratory,Dongguan 523808,China

出　　处：《Chinese Physics Letters》2021年第6期54-60,共7页中国物理快报（英文版）

基　　金：Supported by the National Key R&D program of China(Grant Nos.2019YFA0308500,2020YFA0308800,and 2016YFA0202300);the National Natural Science Foundation of China(Grant Nos.51922011,61888102,and 11974045);the Strategic Priority Research Program of Chinese Academy of Sciences(Grant Nos.XDB30000000 and XDB28000000);Beijing Institute of Technology Research Fund Program for Young Scholars;the Fundamental Research Funds for the Central Universities。

摘　　要：Interfacial structures and interactions of two-dimensional(2D)materials on solid substrates are of fundamental importance for fabrications and applications of 2D materials.However,selection of a suitable solid substrate to grow a 2D material,determination and control of 2D material-substrate interface remain a big challenge due to the large diversity of possible configurations.Here,we propose a computational framework to select an appropriate substrate for epitaxial growth of 2D material and to predict possible 2D material-substrate interface structures and orientations using density functional theory calculations performed for all non-equivalent atomic structures satisfying the symmetry constraints.The approach is validated by the correct prediction of three experimentally reported 2D material-substrate interface systems with only the given information of two parent materials.Several possible interface configurations are also proposed based on this approach.We therefore construct a database that contains these interface systems and has been continuously expanding.This database serves as preliminary guidance for epitaxial growth and stabilization of new materials in experiments.

关 键 词：INTERFACE STABILIZATION CONFIGURATION 

分 类 号：TB34[一般工业技术—材料科学与工程] TP311.13[自动化与计算机技术—计算机软件与理论]