Tuning Physical Properties of Two-Dimensional Monolayers and Heterostructures through Intercalation and Adsorption
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Date
2024-02-15
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UMT.lahore
Abstract
Dynamical variation of the properties of materials in a controllable and reversible manner
is highly desirable for obtaining next-generation multifunctional materials. This work
employs first-principles calculations for the manipulation of properties of atomically thin
materials through the stacking pattern and provides a platform for getting unique novel
states of matter. For controlled tuning of the physical properties, we have proposed a new
tuning approach namely layer-sliding in conjunction with some other tuning strategies such
as intercalation of a foreign species and molecular adsorption, etc. To illustrate it, we have
modeled various layered van der Waals heterostructures (vdW-HS) including
silicene/InSe, silicene/hBN and ZrO2/MoS2. Furthermore, we intercalated the most stable
configuration of each heterostructure with alkali metals such as lithium (Li), sodium (Na)
and potassium (K), to introduce a new set of characteristics that were not initially present
in these heterostructures.