Anion-Anion Co-Doped Monolayer MoS2 for Visible Light Photocatalysis

作者：Wang, Guang-Zhao; Yuan, Hong-Kuan; Kuang, An-Long; Chen, Hong^*

来源：Physica Status Solidi (B) Basic Research, 2018, 255(3): 1700413.

DOI：10.1002/pssb.201700413

• co-doping
• density functional calculations
• monolayers
• MoS2
• photocatalytic activity
• two-dimensional materials

The structural, electronic, and optical properties of N, P mono-doped and N-N, N-P, P-P co-doped monolayer MoS2 (ML-MoS2) have been calculated in contrast with the pure ML-MoS2 so as to investigate if double-hole-mediated co-doping with anion-anion pairs will improve the photocatalytic activity of ML-MoS2. The unfilled impurity states appearing in the N-doped system and the formation of S vacancy in N, P mono-doped systems suppress the photocatalytic activities of N and P mono-doped systems. N-P co-doped [in configuration (ii)] as well as N-N and P-P co-doped ML-MoS2 also introduce unoccupied impurity states above the Fermi levels, and these impurity states accelerating the recombination of photo-generated charge carriers will suppress the photocatalytic activity. The N-P co-doped [in configuration (i)] ML-MoS2 has the suitable band-gap with respect to the water redox levels, and N-P co-doping will suppress the formation of MoS2 bilayer. Therefore, N-P co-doped (i) is a promising visible light photocatalyst for water splitting.

• 出版日期2018-3
• 单位西南大学; 长江师范学院