Negative Poisson's ratio in monolayer PdSe2

被引:34
|
作者
Liu, Gang [1 ,5 ]
Zeng, Qimiao [1 ]
Zhu, Pengfei [1 ,2 ]
Quhe, Ruge [2 ,3 ]
Lu, Pengfei [2 ,4 ]
机构
[1] Beijing Univ Posts & Telecommun, Beijing Key Lab Space Ground Interconnect & Conve, Beijing 100876, Peoples R China
[2] Beijing Univ Posts & Telecommun, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
[3] Beijing Univ Posts & Telecommun, Sch Sci, Beijing 100876, Peoples R China
[4] Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China
[5] Beijing Univ Posts & Telecommun, Century Coll, Beijing 102101, Peoples R China
基金
中国国家自然科学基金;
关键词
First-principles calculations; Monolayer PdSe2; Negative Poisson's ratio; Mechanical properties; SILICON DIOXIDE; 2D MATERIAL;
D O I
10.1016/j.commatsci.2019.01.024
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Mechanical properties of the PdSe2 monolayer are calculated by using first-principles calculations. By adding uniaxial strain along x- and y-directions, our results show that the negative Poisson's ratio (NPR) can be observed in the Two Dimensional (2D) puckered structure of PdSe2 monolayer. The occurrence of the NPR is directly caused by the fact that the decrease of Se-Se bond is larger than the increase of Se-Pd-Se bond when compressing the lattice along the x-direction. Our calculations exhibit that the electronic locality of Se-Se bond is strong and the orbit of the Se atom in the Se-Se bond has changed significantly. Consequently, our calculated results indicate that monolayer PdSe2 will have many potential applications in nanoelectronics and microelectromechanical devices.
引用
收藏
页码:309 / 314
页数:6
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