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<p>Porous few-layer nanosheets (NS) are emerging as transformative nanomaterials with tunable electronic, mechanical, and thermal properties. In this work, we introduce two novel ZnO-based nanosheet series—graphenylene-like planar NS and 3D hollow-cage GME-like NS, both derived from a nanoporous GME crystal and exhibiting distinct layer-dependent characteristics. Through structural optimization and strain stabilization, these nanosheets demonstrate robust thermal, mechanical, and dynamical stability, validated by molecular dynamics simulations, phonon spectrum analyses, and elastic constant evaluations. Despite sharing 4-, 6-, and 12-membered pore motifs, the two series form unique crystalline phases: planar G-like NS and 3D GME-like NS. We observe a strain-induced, reversible phase transition between these configurations, characterized by discontinuities in energy, symmetry, and elastic constants. Analysis using the Murnaghan equation of state and cohesive energy reveals a critical transition point near a ≈ 9&#xa0;Å, where parabolic energy curves intersect, toggling stability between the hollow-cage and planar phases. The NSs feature a high surface-to-volume ratio and uniform porosity, with hexagonal and dodecagonal channels enabling selective gas separation, molecular trapping, and sensing applications. By combining strain-tunable phase transitions, tailored optoelectronic properties, and functional porosity, these NSs represent a versatile platform for next-generation energy, environmental, and nanoelectronic technologies.</p>

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Mechanically induced structural phase transition in graphenylene-like few-layer nanosheets: insights from DFTB+ simulations

  • 期刊论文

  • 发表日期：

    2025年7月22日

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  • Nguyen Thi Thao,
  • Le Thi Hong Lien,
  • Vu Ngoc Tuoc

摘要

Porous few-layer nanosheets (NS) are emerging as transformative nanomaterials with tunable electronic, mechanical, and thermal properties. In this work, we introduce two novel ZnO-based nanosheet series—graphenylene-like planar NS and 3D hollow-cage GME-like NS, both derived from a nanoporous GME crystal and exhibiting distinct layer-dependent characteristics. Through structural optimization and strain stabilization, these nanosheets demonstrate robust thermal, mechanical, and dynamical stability, validated by molecular dynamics simulations, phonon spectrum analyses, and elastic constant evaluations. Despite sharing 4-, 6-, and 12-membered pore motifs, the two series form unique crystalline phases: planar G-like NS and 3D GME-like NS. We observe a strain-induced, reversible phase transition between these configurations, characterized by discontinuities in energy, symmetry, and elastic constants. Analysis using the Murnaghan equation of state and cohesive energy reveals a critical transition point near a ≈ 9 Å, where parabolic energy curves intersect, toggling stability between the hollow-cage and planar phases. The NSs feature a high surface-to-volume ratio and uniform porosity, with hexagonal and dodecagonal channels enabling selective gas separation, molecular trapping, and sensing applications. By combining strain-tunable phase transitions, tailored optoelectronic properties, and functional porosity, these NSs represent a versatile platform for next-generation energy, environmental, and nanoelectronic technologies.