STRAIN-INDUCED STRUCTURAL TRANSITION IN BILAYER ZnS-8-16 POROUS NANOSHEETS: ROLE OF VIBRATIONAL STABILITY
Main Article Content
Abstract
This study proposes a novel bilayer ZnS-8-16 porous nanosheet and investigates its transition between cage-like (ZnS-8-16-C) and planar (ZnS-8-16-P) configurations. Using the DFTB+ method, phonon dispersion calculations reveal that the planar phase is dynamically stable, while the cage-like form exhibits vibrational instability. Under in-plane tensile loading, a structural transition from the cage-like to the planar configuration is observed. This geometric reconfiguration significantly modifies the electronic band structure, driving an indirect-to-direct gap transition. Our findings highlight the role of vibrational stability in strain-induced transitions, providing a route for tuning the electronic properties of 2D porous ZnS systems.
Keywords
Bilayer ZnS-8-16, porous nanosheets, vibrational stability, strain-induced phase transition, electronic properties.
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References
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