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

• Published in: Journal of materials research Vol. 38; no. 23; pp. 4995 - 5007
• Main Authors: Younis, M. W., Akhter, Toheed, Yousaf, Masood, Munir, Junaid, Naeem, Hamza, Ali, Mubashar
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 14-12-2023; Springer Nature B.V
• Subjects: Applied and Technical Physics; Biomaterials; Charge transfer; Chemistry and Materials Science; Controllability; Heterostructures; Inorganic Chemistry; Intercalation; Layered materials; Materials Engineering; Materials research; Materials Science; Molybdenum disulfide; Nanotechnology; Optical properties; Sliding; Tuning; Zirconium dioxide; vdW heterostructure; Intercalation; Layer-sliding; Interfacial electronic properties; Tuning of properties
• ISSN: 0884-2914; 2044-5326
• DOI: 10.1557/s43578-023-01209-0

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 ZrO
2
and MoS
2
layers. Afterwards, variation of structural, electronic, interfacial and optical properties is performed by sliding one layer of the intercalated ZrO
2
/MoS
2
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–ZrO
2
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.
Graphical abstract