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Updated: Feb 23, 2026

Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
Published on: December 5, 2015
A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory
M Javaid1,2, Daniel W Drumm3, Salvy P Russo4,5
1Chemical and Quantum Physics, School of Science, RMIT University, Melbourne, VIC 3001, Australia. maria.javaid@rmit.edu.au.
Abstract:
Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS2 monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo35S70 (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale.
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