Título:
High stability, piezoelectric response, and promising photocatalytic activity on the new pentagonal CGeP4 monolayer
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Autor:
Laranjeira, José A. S.
Martins, Nicolas
Denis, Pablo A.
Sambrano, Julio
Martins, Nicolas
Denis, Pablo A.
Sambrano, Julio
Tutor:
Tipo de documento:
Artículo
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Palabras clave:
Grafeno
Piezoelectricidad
Pentagrafeno
Material 2D
CGeP4
Piezoelectricidad
Pentagrafeno
Material 2D
CGeP4
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Año de publicación:
2025
Contenido:
Resumen:
This study introduces the penta-structured semiconductor p-CGeP4 through density functional theory simulations,
which possesses an indirect band gap transition of 3.20 eV. Mechanical analysis confirms the mechanical stability of p-CGeP4,
satisfying Born−Huang criteria. Notably, p-CGeP4 has significant direct (e31 = −11.27 and e36 = −5.34 × 10−10 C/m) and converse
(d31 = −18.52 and d36 = −13.18 pm/V) piezoelectric coefficients, surpassing other pentagon-based structures. Under tensile strain,
the band gap energy increases to 3.31 eV at 4% strain, then decreases smoothly to 1.97 eV at maximum stretching, representing an
∼38% variation. Under compressive strain, the band gap decreases almost linearly to 2.65 eV at −8% strain and then drops sharply to
0.97 eV, an ∼69% variation. Strongly basic conditions result in a promising band alignment for the new p-CGeP4 monolayer. This
suggests potential photocatalytic behavior across all tensile strain regimes and significant compression levels (ε = 0% to −8%). This
study highlights the potential of p-CGeP4 for groundbreaking applications in nanoelectronic devices and materials engineering.
Descripción:
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Editorial:
American Chemical Society
EN:
ACS Physical Chemistry Au, v.5, 2025. -- pp. 62-71
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Citación:
Laranjeira, J., Martins, N., Denis, P. yotro. "High stability, piezoelectric response, and promising photocatalytic activity on the new pentagonal CGeP4 monolayer". ACS Physical Chemistry Au [en línea] v.5, 2025. -- pp. 62-71. 10 p.
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Licencia Creative Commons Atribución (CC - By 4.0)
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| Ficheros | Descripción | Tamaño | Formato | ||
|---|---|---|---|---|---|
| High Stability.pdf | — | 4.95 MB | Adobe PDF |