Abstract This study investigates the structural, mechanical, and electronic properties of novel two-
dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-
Ge, and PO-Sn) using first-principles calculations. Stability is explored through phonon spectra and
ab initio molecular dynamics simulations, confirming that all proposed structures are dynamically
and thermally stable. Mechanical analysis shows that PO-C monolayers exhibit exceptional rigidity,
while the others demonstrate greater flexibility, making them suitable for applications in foldable
materials. The electronic properties show semimetallic behavior for PO-C and metallic behavior for
PO-Si, while PO-Ge and PO-Sn possess narrow band gaps, positioning them as promising candi-
dates for semiconductor applications. Additionally, PO-C exhibits potential as an efficient catalyst
for the hydrogen evolution reaction (HER), with strain engineering further enhancing its catalytic
performance. These findings suggest a wide range of technological applications, from nanoelectronics
and nanomechanics to metal-free catalysis in sustainable energy production.
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