Two-Dimensional CdX/C₂N (X = S, Se) Heterostructures as Potential Photocatalysts for Water Splitting: A DFT Study.

ABSTRACT: Global environmental issues, in addition to limited fossil fuel resources, are being addressed by quests in search of efficient visible-light-driven water splitting catalysts for hydrogen production. The photocatalytic water splitting activities of CdX/C₂N (X = S, Se) heterostructures have been investigated here using hybrid density functional theory calculations. The calculated band gaps of CdS/C₂N and CdSe/C₂N heterostructures are 1.48 and 2.12 eV, respectively. These are ideal band gap values that make possible harvesting of more visible light from the solar spectrum, which will result in high solar to energy conversion efficiencies. Charge density difference analysis shows that the charge redistributions mainly occur in the interface regions and that th

SUBMITTER: Ashwin Kishore MR 

PROVIDER: S-EPMC7513353 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature