Layer-sliding-mediated reversible tuning of interfacial electronic and optical properties of intercalated ZrO2/MoS2 van der Waals heterostructure

Effective techniques capable of tuning the properties of van der Waals (vdW) layered materials in a controllable as well as reversible manner are elusive. To demonstrate our proposed technique, an advantageous two-dimensional heterostructure (HS) is modeled using ZrO2 and MoS2 layers. Afterwards, variation of structural, electronic, interfacial and optical properties is performed by sliding one layer of the intercalated ZrO2/MoS2 vdW-HS over another. Electronic band structure calculations show a transition from metallic to semiconducting character upon Li intercalation. As the layer-sliding proceeds, mixing of bands across the Fermi level occurs and is intensified resulting in a metallic character vdW-HS obtained at the completion of the sliding pathway. It is found that Li-intercalation greatly upturns the charge transfer towards 2H–ZrO2 layer as compared to the unintercalated vdW-HS. Dielectric function is profoundly affected by Li-intercalation, and the maximum absorption region and polarization is reduced by 31 and 28%, respectively.