Experimental Investigation with DFT Analysis Towards a Promising Recyclable Photocatalyst from g‐C <sub>3</sub> N <sub>4</sub> /ZnS Nanocomposite
Biswanath Mukherjee
Abstract
Abstract In ‐situ synthesis of highly crystalline graphitic carbon nitride (g‐C 3 N 4 )/ZnS nanosphere via solution route is reported. The g‐C 3 N 4 /ZnS nanocomposite exhibited reproducible photocatalytic activity with more than 95 % degradation of Rhodamine B (RhB) under UV illumination with apparent rate constant of 0.0168 min −1 , compared to pristine ZnS nanosphere which produced only 80 % degradation of RhB under the same condition. Density functional theory calculation indicated the existence of large built‐in potential ( ca . 6.8 eV) at the interface of g‐C 3 N 4 /ZnS composite heterostructure that promotes effective charge transfer from ZnS to g‐C 3 N 4 layer. The Bader charge analysis dictated a net charge transfer of from ZnS to g‐C 3 N 4 layer. The DFT prediction along with photoluminescent spectroscopy confirmed that improvement in photocatalytic performance of as‐prepared g‐C 3 N 4 /ZnS nanocomposite over pristine components can be ascribed to the reduction in carrier recombination followed by effective separation and transportation of charges at g‐C 3 N 4 /ZnS interface.