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Silicene/ZnI2van der Waals heterostructure: tunable structural and electronic properties
Md Sakib Hassan1, Md Sherajul Islam1, Jeongwon Park2,3
1Department of Electrical and Electronic Engineering, Khulna University of Engineering & Technology, Khulna 9203, Bangladesh.
Nanotechnology
|April 20, 2021
Summary
Novel silicene/ZnI₂ heterobilayers exhibit tunable direct bandgaps, crucial for advanced nanoelectronic devices. These structures maintain silicene
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Silicene exhibits unique electronic properties but lacks a natural bandgap.
- Zinc iodide (ZnI₂) is explored as a substrate for functionalizing 2D materials.
Purpose of the Study:
- Investigate the structural and electronic properties of novel silicene/ZnI₂ heterobilayers (HBLs).
- Determine the potential of these HBLs for nanoelectronic device applications.
Main Methods:
- Utilized *ab initio* density functional theory (DFT) calculations.
- Analyzed projected density of states and charge density distribution.
- Simulated effects of biaxial strain and interlayer distance variations.
Main Results:
- ZnI₂ substrates induce direct bandgap opening in silicene (138.2–201.2 meV) at the K point.
- Electronic properties of both silicene and ZnI₂ are conserved in the HBLs.
- Bandgap is tunable from 0 to 318.8 meV (strain) and 290.7 meV (interlayer distance).
Conclusions:
- Silicene/ZnI₂ HBLs offer a promising platform for tunable electronic properties.
- The high carrier mobility of silicene is maintained.
- These HBLs are suitable for developing next-generation nanoelectronic devices.
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