Effect of layer sliding on the interfacial electronic properties of intercalated silicene/indium selenide van der Waals heterostructure  

作　　者：Masood Yousaf M W Younis Ahmed S Jbara M Junaid Iqbal Khan G Murtaza M A Saeed 

机构地区：[1]Department of Physics,Division of Science and Technology,University of Education,Lahore,54770,Pakistan [2]Department of Chemistry,University of Management and Technology,C-II,Johar Town,Lahore,54770,Pakistan [3]Mathematics Department,College of Education for Pure Science,Al-Muthanna University,Samawah,66001,Iraq [4]Laboratory of Theoretical and Experimental Physics,Department of Physics,Bahauddin Zakariya University,Multan,60800,Pakistan [5]Materials Modelling Lab,Department of Physics,Islamia College Peshawar,KP,Pakistan [6]Department of Mathematics&Natural Sciences,Prince Mohammad Bin Fahd University,P.O.Box 1664,Alkhobar 31952,Saudi Arabia

出　　处：《Communications in Theoretical Physics》2022年第3期112-118,共7页理论物理通讯（英文版）

摘　　要：Methods capable of tuning the properties of van der Waals(vdW)layered materials in a controlled and reversible manner are highly desirable.Interfacial electronic properties of two-dimensional vdW heterostructure consisting of silicene and indium selenide(InSe)have been calculated using density functional theory-based computational code.Furthermore,in order to vary the aforementioned properties,silicene is slid over a InSe layer in the presence of Li intercalation.On intercalation of the heterostructure,the buckling parameter associated with the corrugation of silicene decreases from 0.44A to 0.36A,whereas the InSe structure remains unaffected.Potential energy scans reveal a significant increase in the sliding energy barrier for the case of intercalated heterostructure as compared with the unintercalated heterostructure.The sliding of the silicene encounters the maximum energy barrier of 0.14 eV.Anisotropic analysis shows the noteworthy differences between calculated in-plane and out-of-plane part of dielectric function.A variation of the planar average charge density difference,dipole charge transfer and dipole moment have been discussed to elucidate the usability spectrum of the heterostructure.The employed approach based on intercalation and layer sliding can be effectively utilized for obtaining next-generation multifunctional devices.

关 键 词：vdW heterostructure intercalation tuning of properties layer sliding interfacial electronic properties 

分 类 号：O469[理学—凝聚态物理] TB34[理学—电子物理学] O641.1[理学—物理]