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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
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
更新日期:2018-07-19
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-) sheet were designed and investigated. The g- sheet has been coupled with wide gaped organic molecules to reduce the band gap of the composite materials. Out of the five composites, g--A shows excellent optical and electronic properties. In this case, the band gap of g- sheet has been reduced from 3.65 to 2.65 eV. Besides, the angle between the g- 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-)纸被设计和调查。g-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--A显示出极好的光学和电子性能。在这种情况下,g-的带隙工作表已从3.65 eV降低到2.65 eV。此外,g- 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。