Electronic, Elastic, Piezoelectric, and Infrared Properties of 2D Phosphorus Oxynitride by First Principles DOI
Zhen‐Long Lv,

Shijie Lv,

Kaitong Wang

и другие.

physica status solidi (b), Год журнала: 2024, Номер 261(5)

Опубликована: Март 7, 2024

Bulk phosphorus oxynitride (PON), isoelectronic with SiO 2 , is confirmed to have many polymorphs as the latter. However, its 2D counterparts not been studied. In this work, crystal structure exploration and property study are performed on PON help of first‐principle calculation. Three sheets found thermal, dynamical, mechanical stability all them can be viewed oxygen‐doped known γ nitride (γ‐PN). studies, it indicated that they indirect bandgap materials gap values larger than 3 eV. The situations orbital hybridization discussed their bonding properties analyzed. Infrared vibrational spectra these simulated modes at Brillouin center assigned by factor group analysis. reasons for disappearance some infrared peaks in revealed based calculated Born effective charges eigenvectors. Their piezoelectric stress tensors computed via density‐functional perturbation method strain also deduced elastic constants. results, uncovered considerably greater coefficients primitive γ‐PN, which make promising nanopiezoelectric use.

Язык: Английский

Electronic, Elastic, Piezoelectric, and Infrared Properties of 2D Phosphorus Oxynitride by First Principles DOI
Zhen‐Long Lv,

Shijie Lv,

Kaitong Wang

и другие.

physica status solidi (b), Год журнала: 2024, Номер 261(5)

Опубликована: Март 7, 2024

Bulk phosphorus oxynitride (PON), isoelectronic with SiO 2 , is confirmed to have many polymorphs as the latter. However, its 2D counterparts not been studied. In this work, crystal structure exploration and property study are performed on PON help of first‐principle calculation. Three sheets found thermal, dynamical, mechanical stability all them can be viewed oxygen‐doped known γ nitride (γ‐PN). studies, it indicated that they indirect bandgap materials gap values larger than 3 eV. The situations orbital hybridization discussed their bonding properties analyzed. Infrared vibrational spectra these simulated modes at Brillouin center assigned by factor group analysis. reasons for disappearance some infrared peaks in revealed based calculated Born effective charges eigenvectors. Their piezoelectric stress tensors computed via density‐functional perturbation method strain also deduced elastic constants. results, uncovered considerably greater coefficients primitive γ‐PN, which make promising nanopiezoelectric use.

Язык: Английский

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