Theoretical Prediction of Monolayer BeP2O4H4 with Excellent Nonlinear‐Optical Properties in Deep‐Ultraviolet Range

• Published in: Small (Weinheim an der Bergstrasse, Germany) Vol. 20; no. 40; pp. e2404155 - n/a
• Main Authors: Liu, Xin, Wu, Li‐Ming, Kang, Lei, Lin, Zheshuai, Chen, Ling
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley Subscription Services, Inc 01.10.2024
• Subjects: 2D materials; deep‐ultraviolet nonlinear optical materials; Energy gap; material deformation monitoring; Monolayers; Nonlinear optics; Optical properties; Tetrahedra; Two dimensional materials

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 cleavag...