Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides

作     者：Guoxiang Hu Victor Fung Xiahan Sang Raymond R.Unocic P.Ganesh 

作者机构：Center for Nanophase Materials SciencesOak Ridge National LaboratoryOak RidgeTN 37831USA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2020年第6卷第1期

页      面：1314-1322页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：This manuscript has been authored by UT-Battelle LLC under Contract No.DE-AC05-00OR22725 with the U.S.Department of Energy 

主　　题：functional dimensional integrating 

摘      要：Two-dimensional(2D)transition metal dichalcogenides(TMDCs)have attracted tremendous interest as functional materials due to their exceptionally diverse and tunable properties,especially in their *** addition to the conventional armchair and zigzag edges common to hexagonal 2D materials,more complex edge reconstructions can be realized through careful control over the synthesis ***,the whole family of synthesizable,reconstructed edges remains poorly ***,we develop a computational approach integrating ensemble-generation,force-relaxation,and electronic-structure calculations to systematically and efficiently discover additional reconstructed edges and screen their functional properties.