Emergence of In-Plane and Out-of-Plane Piezoelectricity in Flexible Janus MoXSiN₂ (X═S, Se, and Te) Monolayers

ACS Applied Electronic Materials, Год журнала: 2024, Номер unknown

Опубликована: Июль 29, 2024

Janus materials have garnered significant attention due to their vertical polarization properties stemming from asymmetric structure, while the pursuit of with exceptional piezoelectric performance for effective electromechanical conversion remains challenging. In this study, MoXSiN2 (X═S, Se, and Te) structure is proposed subjected first-principles calculations explore its characteristics it reveals in-plane strain coefficients d11 1.86, 2.26, 4.11 pm·V–1 MoSSiN2, MoSeSiN2 MoTeSiN2 monolayers, respectively. The broken mirror symmetry leads out-of-plane d31 monolayers are 0.17, 0.29, 0.48 pm·V–1, elastic flexibility resulting weak covalent bonds crucial remarkable monolayer. impact a strong inherent electric field should be emphasized as key factor contributing substantial value observed in correlation between electronegativity difference ratios further underscores findings study. This research lays theoretical foundation potential application flexible nanoscale devices.

Язык: Английский

Influence of biaxial strain on the structural, electronic, optical and thermoelectric properties of the AMoGeN2 (A=S, Se) monolayer: A first-principles investigation

Materials Science and Engineering B, Год журнала: 2025, Номер 317, С. 118216 - 118216

Опубликована: Март 15, 2025

Язык: Английский

Comparative study by DFT method of physical properties of monolayer and bulk InX (X=P, As and Sb)

Results in Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 100495 - 100495

Опубликована: Март 1, 2025

Язык: Английский