Two-dimensional blue phosphorene-BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

• Published in: RSC advances 2021-04, Vol.11 (21), p.1325-1329
• Main Authors: Pham, Khang D, Nguyen, C. V, Binh, Nguyen T. T, Nguyen, Cuong Q, Idrees, M, Amin, B, Nguyen, Son-Tung, Hieu, Nguyen V
• Format: Article
• Language: English
• Subjects: Absorption spectra; Excitons; First principles; Heterostructures; Optical properties; Optoelectronic devices; Phosphorene; Photocatalysis; Two dimensional materials; Water splitting
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d1ra00004g

Constructing van der Waals (vdW) heterostructures is an exciting method for tuning the electronic and optical properties and the photocatalytic performances of two-dimensional materials. In this work, we investigated the electronic, optical and photocatalytic properties of a blue phosphorene-BAs (BlueP-BAs) vdW heterostructure using first-principles calculations. We found that the most energetically favorable stacking pattern of the BAs-BlueP vdW heterostructure possesses a direct band gap with type-I band alignment. The absorption spectrum of the BAs-BlueP vdW heterostructure showed that the lower energy transitions are dominated by excitons. Furthermore, the photocatalytic performance of the BAs-BlueP vdW heterostructure makes it suitable for water splitting at pH = 0. Our findings demonstrated that the BlueP-BAs heterostructure is a good candidate for optoelectronic and photocatalytic devices. In this work, we investigated the electronic, optical and photocatalytic properties of a blue phosphorene-BAs (BlueP-BAs) vdW heterostructure using first-principles calculations.