Prediction of highly stable two-dimensional materials of boron and phosphorus: structural and electronic properties. Issue 39 (3rd October 2022)

• Record Type: Journal Article
• Authors: Cheng, Puxin; Li, Geng; Zeng, Shuming; Li, Yunlong; Meng, Xiangfei; Xu, Jialiang
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 39(2022)
• Page Start: 24413
• Page End: 24418
• Publication Date: 2022-10-03
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp03243k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Two new 2D B m P n structures, P 21 / m B1 P3 and Cm B2 P4, have been predicted with an unbiased structure search based on a particle swarm optimization algorithm. Abstract : The discovery of two-dimensional (2D) semiconducting materials has attracted broad research interest, owing to their wide applications in spintronics and optoelectronics. Group III–V 2D materials such as hexagonal boron nitride (h-BN) have been demonstrated with remarkable electronic properties. However, the 2D materials consisting of boron and phosphorus have not been comprehensively explored. Using global structural search combined with first-principles calculations, we have hereby theoretically predicted several stable and metastable boron phosphorus (B m P n ) monolayer 2D compounds that have lower formation enthalpies (Δ H ) than black phosphorus and α-bulk boron and could be formed at stoichiometries of m / n ≤ 1. Two of these 2D B m P n compounds, i.e., P 21 / m B1 P3 and Cm B2 P4, are confirmed to be thermodynamically stable, with bandgaps less than 2 eV. In particular, Cm B2 P4 features a narrow bandgap of ∼0.609 eV, near the short wavelength infrared ray (SWIR) region, and it possesses anisotropic mechanical properties. Moreover, we have demonstrated that these compounds can be converted into half-metallic spin-polarized states through charge doping, which promises their applications in spintronic devices.