High stability, piezoelectric response, and promising photocatalytic activity on the new pentagonal CGeP4 monolayer

Abstract

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.