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 (e ₃₁ = -11.27 and e ₃₆ = -5.34 × 10^-10 C/m) and converse (d ₃₁ = -18.52 and d ₃₆ = -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

SUBMITTER: Laranjeira JAS 

PROVIDER: S-EPMC11758271 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature