Narrowing the band gap of graphitic carbon nitride sheet by coupling organic moieties: A DFT approach

作者：Dutta Rakesh; Dey Bishal; Kalita Dhruba Jyoti^*

来源：Chemical Physics Letters, 2018, 707: 101-107.

DOI：10.1016/j.cplett.2018.07.038

• Graphitic carbon nitride
• Optoelectronic properties
• Band gap
• DFT
• TDDFT

A series of composite materials based on graphitic carbon nitride (g-C3N4) sheet were designed and investigated. The g-C3N4 sheet has been coupled with wide gaped organic molecules to reduce the band gap of the composite materials. Out of the five composites, g-C3N4-A shows excellent optical and electronic properties. In this case, the band gap of g-C3N4 sheet has been reduced from 3.65 to 2.65 eV. Besides, the angle between the g-C3N4 sheet and the organic molecular plane becomes approximately 90 degrees, which minimizes the rate of recombination of the electron-hole pair.

• 出版日期2018-9