English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The improved photocatalytic water splitting using 2D materials hastechnological importance for economically viable renewable energy. The presentstudy focuses on the effect of uniaxial, biaxial, and vertical strain on theenergy gap and band edge positions of C2N/MoS2 van der Waals heterostructuresthrough first-principles density functional theory using PBE and SCANfunctionals. The calculations establish that SCAN functional providescomparatively much better results as compared to the PBE for the band gap andband alignment study. The heterostructure exhibits a type- II band alignmentwhich is beneficial for the efficient separation of charge carriers. For a goodphotocatalyst, the band edge positions should straddle the water redoxpotentials. It is observed that for both compressive and tensile verticalstrain, the water redox potential values lie within the valence band maximum(VBM) and conduction band minimum (CBM) of the heterostructure. On the otherhand, for uniaxial and biaxial strain, the system can be used as a usefulphotocatalyst only for larger compressive strain, whereas for tensile strain,the energy gap between VBM and CBM keeps on decreasing and lie within the wateroxidation/reduction potential. Our study also establishes that the meta-GGASCAN functional shows similar results as compared to the computationallyexpensive hybrid HSE functionals. The present work can be extremely useful forexperimentalists to design artificial heterostructure devices for betterperformance in photocatalytic water splitting.

Strain Induced Enhanced Photocatalytic Activities in Layered Two Dimensional C2N/MoS2 Heterostructure: A Meta-GGA Study