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<p>In this paper, we predict a series of two-dimensional pentagonal transition metal dichalcogenides (TMDCs), including penta-ZnX<sub>2</sub>(X = S, Se, Te) with <i>α</i>- and <i>β</i>-configurations, based on first-principles calculations. The predicted monolayers have extremely low Young’s moduli, indicating high flexibility and broad potential applications in flexible devices. Notably, the <i>β</i>-phase displays novel mechanical properties, namely negative Poisson’s ratio (NPR), with a significant auxetic effect. Additionally, penta-ZnX<sub>2</sub> monolayers exhibit excellent tunable bandgaps and suitable redox potentials, particularly under conditions crossing water. Besides that, <i>β</i>-phase monolayers have good optical properties, with the dielectric function energy range. Therefore, these materials demonstrate significant potential for photocatalytic water splitting. These findings promise candidate materials for scalable nanomechanics, nanoelectronics, and photocatalytic water splitting catalysts.</p> Graphical abstract <p></p>

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Exploring the potential of penta-ZnX2 (X = S, Se, Te) monolayers for flexible devices and photocatalytic water splitting

  • 期刊论文

  • 发表日期：

    2025年11月5日

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  • Jing Weng,
  • Zeyan Wang,
  • Tenglong Zhu,
  • Nana Tian,
  • Qingfeng Guan,
  • Conglin Zhang,
  • Jintong Guan

摘要

In this paper, we predict a series of two-dimensional pentagonal transition metal dichalcogenides (TMDCs), including penta-ZnX2(X = S, Se, Te) with α- and β-configurations, based on first-principles calculations. The predicted monolayers have extremely low Young’s moduli, indicating high flexibility and broad potential applications in flexible devices. Notably, the β-phase displays novel mechanical properties, namely negative Poisson’s ratio (NPR), with a significant auxetic effect. Additionally, penta-ZnX2 monolayers exhibit excellent tunable bandgaps and suitable redox potentials, particularly under conditions crossing water. Besides that, β-phase monolayers have good optical properties, with the dielectric function energy range. Therefore, these materials demonstrate significant potential for photocatalytic water splitting. These findings promise candidate materials for scalable nanomechanics, nanoelectronics, and photocatalytic water splitting catalysts.

Graphical abstract