Band structure engineering of monolayer MoS₂: a charge compensated codoping strategy

Abstract

The monolayer MoS2, possessing an advantage over graphene in that it exhibits a band gap whose magnitude is appropriate for solar applications, has attracted increasing attention because of its possible use as a photocatalyst.

Anion–Anion Co‐Doped Monolayer MoS2 for Visible Light Photocatalysis

“…The calculated lattice constants of bulk MoS 2 cell are a = b = 3.168 Å, c = 12.344 Å with the angle α = β = 90°, γ = 120°, and the space group is P 63/ mmc (194). These results are well consistent with the experimental results and the previous calculated results . Besides, the MoS 2 bulk has an indirect band‐gap of 0.905 eV.…”

“…The charge compensated co‐doping has been successful in overcoming these problems and modifying the band structures of photocatalysts . Recently, Huang et al have adopted the charge compensated co‐doping strategy to modify the electronic structures of ML‐MoS 2 . The calculated results suggest that the Nb mono‐doping could absorb more visible light, but the appearance of localized impurity states will promote electron–hole recombination and degrade the photocatalytic activity.…”

Co-doped MoS2 NPs with matched energy band and low overpotential high efficiently convert CO2 to methanol

“…First of all, MoS 2 is constitutive of unstable triangle nano-clusters [29], stability can be enhanced greatly by forming a relatively stable nano-clusters with Co doping. Next, new active sites could come into being by doping, which could improve the ability of reduction, decrease conductive band, reduce the band gap and finally become a good visible light sensitive catalyst, as well as, as a kind of electron acceptor, the existence of which has an competitive effect on electrons, facilitates charge separation, therefore, catalytic performance is increased [30].…”

ZnO/MoX2 (X = S, Se) composites used for visible light photocatalysis

“…This would block a substantial amount of catalytic edge sites, resist the electron transfer and molecules diffusion, and retard the catalytic reaction. 6,7 For effective photocatalytic water splitting, the valence and conduction bands for semiconductors must straddle the water redox levels, i.e., the conduction band minimum (CBM) must be higher than the water reduction potential and the valence band maximum (VBM) must be lower than the water oxidation potential. 8,9 As additional overpotential associated with each electron transfer and gas evolution steps in the process of photocatalytic water splitting, a bandgap larger than 1.23 eV is demanded for effective photocatalysis.…”