Engineering Interlayer Hybridization in Energy Space via Dipolar Overlayers  

作　　者：邵斌 姜肖 Jan Berges 孟胜 黄兵 Bin Shao;Xiao Jiang;Jan Berges;Sheng Meng;Bing Huang(College of Electronic Information and Optical Engineering,and Tianjin Key Laboratory of Optoelectronic Sensor and Sensing Network Technology,Nankai University,Tianjin 300350,China;Beijing Computational Science Research Center,Beijing 100193,China;Institut für Theoretische Physik,Bremen Center for Computational Materials Science,and MAPEX Center for Materials and Processes,Universit?t Bremen,Bremen D-28359,Germany;Beijing National Laboratory for Condensed Matter Physics and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;Songshan Lake Materials Laboratory,Dongguan 523808,China;School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China;Department of Physics,Beijing Normal University,Beijing 100875,China)

机构地区：[1]College of Electronic Information and Optical Engineering,and Tianjin Key Laboratory of Optoelectronic Sensor and Sensing Network Technology,Nankai University,Tianjin 300350,China [2]Beijing Computational Science Research Center,Beijing 100193,China [3]Institut für Theoretische Physik,Bremen Center for Computational Materials Science,and MAPEX Center for Materials and Processes,Universit?t Bremen,Bremen D-28359,Germany [4]Beijing National Laboratory for Condensed Matter Physics and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [5]Songshan Lake Materials Laboratory,Dongguan 523808,China [6]School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China [7]Department of Physics,Beijing Normal University,Beijing 100875,China

出　　处：《Chinese Physics Letters》2023年第8期92-98,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 No.2022YFA1504000);the National Natural Science Foundation of China(Grant Nos.12088101,U2230402);the Tianjin Natural Science Foundation(Grant No.20JCZDJC00750);the Deutsche Forschungsgemeinschaft(DFG)(Grant No.EXC 2077)。

摘　　要：The interlayer hybridization(IH)of van der Waals(vdW)materials is thought to be mostly associated with the unignorable interlayer overlaps of wavefunctions(t)in real space.Here,we develop a more fundamental understanding of IH by introducing a new physical quantity,the IH admixture ratioα.Consequently,an exotic strategy of IH engineering in energy space can be proposed,i.e.,instead of changing t as commonly used,αcan be effectively tuned in energy space by changing the on-site energy difference(2Δ)between neighboring-layer states.In practice,this is feasible via reshaping the electrostatic potential of the surface by deposing a dipolar overlayer,e.g.,crystalline ice.Our first-principles calculations unveil that IH engineering via adjusting 2Δcan greatly tune interlayer optical transitions in transition-metal dichalcogenide bilayers,switch different types of Dirac surface states in Bi_(2)Se_(3)thin films,and control magnetic phase transition of charge density waves in 1H/1T-TaS_(2)bilayers,opening new opportunities to govern the fundamental optoelectronic,topological,and magnetic properties of vdW systems beyond the traditional interlayer distance or twisting engineering.

关 键 词：INTERLAYER neighboring ELECTROSTATIC 

分 类 号：O469[理学—凝聚态物理]