Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide

作     者：王占雨 周艳丽 王雪青 王飞 孙强 郭正晓 贾瑜 Wang Zhan-Yu;Zhou Yan-Li;Wang Xue-Qing;Wang Fei;Sun Qiang;Guo Zheng-Xiao;Jia Yu

作者机构：International Joint Research Laboratory for Quantum Functional Materials of HenanZhengzhou University School of Physics and EngineeringZhengzhou University Department of Mechanical and Electrical EngineeringHenan Industry and Trade Vocational College Department of ChemistryUniversity College London 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2015年第24卷第2期

页      面：343-349页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.11274280 and 11104254) the National Basic Research Program of China(Grant No.2012CB921300) 

主　　题：transition metal dichalcogenide thermal expansion phonon 

摘      要：The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconducting transition metal *** the corresponding bulk material,our simulations show that monolayer MX2（M = Mo and W;X = S,Se,and Te） exhibits a negative thermal expansion at low temperatures,induced by the bending *** transition from contraction to expansion at higher temperatures is ***,the thermal expansion can be tailored regularly by alteration of the M or X *** analysis shows that the positive thermal expansion coefficient is determined mainly by the in-plane stiffness,which can be expressed by a simple *** the regularity of this change can be attributed to the difference in charge transfer between the different *** findings should be applicable to other two-dimensional systems.