First-principles study of the electronic structures and optical and photocatalytic performances of van der Waals heterostructures of SiS, P and SiC monolayers

• Published in: RSC advances 2021-04, Vol.11 (24), p.14263-14268
• Main Authors: Alam, Qaisar, Muhammad, S, Idrees, M, Hieu, Nguyen V, Binh, Nguyen T. T, Nguyen, C, Amin, Bin
• Format: Article
• Language: English
• Subjects: Absorption spectra; Chemistry; Conduction bands; Electronic devices; First principles; Heterostructures; Mathematical analysis; Monolayers; Optical properties; Optoelectronic devices; Photocatalysis; Solar energy conversion; Thermal stability; Two dimensional materials; Water splitting
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d0ra10808a

Designing van der Waals (vdW) heterostructures of two-dimensional materials is an efficient way to realize amazing properties as well as open up opportunities for applications in solar energy conversion, nanoelectronic and optoelectronic devices. The electronic structures and optical and photocatalytic properties of SiS, P and SiC van der Waals (vdW) heterostructures are investigated by (hybrid) first-principles calculations. Both binding energy and thermal stability spectra calculations confirm the stability of these heterostructures. Similar to the corresponding parent monolayers, SiS-P (SiS-SiC) vdW heterostructures are found to be indirect type-II bandgap semiconductors. Furthermore, absorption spectra are calculated to understand the optical behavior of these systems, where the lowest energy transitions lie in the visible region. The valence and conduction band edges straddle the standard redox potentials of SiS, P and SiC vdW heterostructures, making them promising candidates for water splitting in acidic solution. The electronic structures and optical and photocatalytic properties of SiS, P and SiC van der Waals (vdW) heterostructures are investigated by (hybrid) first-principles calculations.