Theoretical Prediction of Monolayer BeP2O4H4 with Excellent Nonlinear-Optical Properties in Deep-Ultraviolet Range.
Small
; 20(40): e2404155, 2024 Oct.
Article
in En
| MEDLINE
| ID: mdl-38855996
ABSTRACT
Most 2D nonlinear optical (NLO) materials do not have an ultrawide bandgap, therefore, they are unsuitable for working in the deep-ultraviolet spectral range (< 200 nm). Herein, the theoretical prediction of an excellent monolayer BeP2O4H4 (ML-BPOH) is reported. DFT analyses suggest a low cleavage energy (≈45 meV per atom) from a naturally existed bulk-BPOH material, indicating feasible exfoliation. This novel 2D material exhibits excellent properties including an ultrawide bandgap (Eg) of 7.84 eV, and a strong second-order nonlinear susceptibility ( d b u l k e f f $d_{bulk}^{eff}$ = 0.43 pm V-1), which is comparable to that of benchmark bulk-KBBF crystal (d16 = 0.45 pm V-1). The wide bandgap and large SHG effect of ML-BPOH are mainly derived from the (PO2H2)- tetrahedron. Notably, ML-BPOH exhibits an outstanding 50% variation in dsheet under minor stress stimuli (±3%) due to rotation of structurally rigid (PO2H2)- tetrahedron. This indicates significant potential for application in material deformation monitoring.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Small
/
Small (Weinh., Internet)
/
Small (Weinheim. Internet)
Year:
2024
Document type:
Article