Be2CO3F2 Monolayer: A Flexible Ultraviolet Nonlinear Optical Material via Rational Design

• Published in: Inorganic chemistry 2019-06, Vol.58 (12), p.7715-7721
• Main Authors: Rouzhahong, Yilimiranmu, Zhang, Bingbing, Abudurusuli, Ailijiang, Pan, Shilie, Yang, Zhihua
• Format: Article
• Language: English
• ISSN: 0020-1669; 1520-510X
• DOI: 10.1021/acs.inorgchem.8b03575

Multifunctional monolayer materials with attractive properties and novel applications are of present research interest. In this contribution, we design a new monolayer Be2CO3F2 (BCF) by taking a KBe2BO3F2 unique crystal that is able to produce a high energetic laser by a direct second harmonic generation method, as a parent. The cohesive energy, positive phonon modes, and elastic constants reveal that the BCF monolayer is dynamically and mechanically stable, and the appropriate cleavage energy predicts the experimental realization possibility. The property investigations demonstrated that the monolayer BCF has the significantly superiority in flexibility over the representative flexible optoelectronic material MoS2 based on the calculation of Young’s modulus. Additionally, the monolayer BCF possesses both a large band gap (5.2 eV) and a second harmonic generation response. These results demonstrate that the monolayer BCF may provide better applications as a promising multifunctional material in the flexible nonlinear optical fields. We hope that this research will pave a new way for designing new generation multifunctional devices.