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Narrowing the band gap of graphitic carbon nitride sheet by coupling organic moieties: A DFT Approach
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-07-18 , DOI: 10.1016/j.cplett.2018.07.038
Rakesh Dutta , Bishal Dey , Dhruba Jyoti Kalita

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 degree, which minimizes the rate of recombination of the electron-hole pair.



中文翻译:

通过耦合有机部分来缩小石墨氮化碳片的带隙:DFT方法

一系列基于石墨氮化碳(g-C3ñ4)纸被设计和调查。g-C3ñ4薄板已经与宽间隔的有机分子结合在一起,以减少复合材料的带隙。在五种复合材料中,g-C3ñ4-A显示出极好的光学和电子性能。在这种情况下,g-的带隙C3ñ4工作表已从3.65 eV降低到2.65 eV。此外,g-C3ñ4 薄片和有机分子平面变为大约90度,这使电子-空穴对的重新结合速率最小化。

更新日期:2018-07-19
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