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.
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)
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)。