Comparative study of the electronic and photocatalytic properties of bulk and monolayer MX2: A TB-mBJ study

Insight into enhanced photocatalytic properties of a type-II MoS2/ZnO heterostructure and tuning its properties and interfacial charge transfer by strain

“…From the partial density of states (PDOS) analysis, the contribution of the Mo-d states is mainly dominant around the band edges. 45 Moreover, ZnO exhibits a direct bandgap value of 3.2 eV using the HSE06 functional in the Γ – Γ direction. The hybridization of the Zn-d and O-p states contributed to the VB edge and bands at CBM were formed of Zn-s states.…”

Strain Modulated Electronic and Photocatalytic Properties of MoS2/WS2 Heterostructure: A DFT Study

“…However, (TMDCs) are mostly studied among the 2D layered materials due to their exotic properties for energy storage and optoelectronic device applications. − Specifically, MoS 2 and WS 2 in the single-layer form have direct bandgap values of 1.8 and 2 eV, which can absorb nearly 5–10% of the incident light from the visible region of solar energy . Theoretical studies are reported on the proper band alignments of the MoS 2 and WS 2 monolayers with water redox reactions, which are proper photocatalysts for the WS applications. , In addition, they are the widely explored TMDCs for hydrogen generation concerning their high specific surface area and adequate edge sites, which act as the reactive sites for the photocatalytic redox reactions. However, the rapid recombination rate of the single-layer materials limits their efficiency of photocatalytic activity.…”

“…25 Theoretical studies are reported on the proper band alignments of the MoS 2 and WS 2 monolayers with water redox reactions, which are proper photocatalysts for the WS applications. 26,27 In addition, they are the widely explored TMDCs for hydrogen generation concerning their high specific surface area and adequate edge sites, which act as the reactive sites for the photocatalytic redox reactions. However, the rapid recombination rate of the singlelayer materials limits their efficiency of photocatalytic activity.…”

High-Performance van der Waals Photodetectors Based on 2D Ruddlesden–Popper Perovskite/MoS2 Heterojunctions

“…23 Also, the bulk MoS 2 has an indirect band gap of 1.29 eV, and its E C and E V are located at −4.5 and −5.8 eV, respectively. 24,25 The type II energy band alignment is shown in Figure S4. To evaluate the charge transport in the type II heterojunction, we employed scanning photocurrent microscopy (SPCM) to spatially map the photoresponse of the PEAPBr/MoS 2 device.…”