The intriguing electronic and optical properties modulation of hydrogen and fluorine codecorated silicene layers

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• 作者：Qun Yang^a ; ^b ; Chunjian Tan^a ; ^b ; Ruishen Meng^b ; Junke Jiang^b ; Qiuhua Liang^b ; Xiang Sun^b ; Daoguo Yang^a ; Xianping Chen^a ; ^b ; ^{xianpingchen@cqu.edu.cn}
• 关键词：Density-functional theory ; Photocatalysis ; Solar energy conversion ; Nanoelectronic devices
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：15 March 2017
• 年：2017
• 卷：398
• 期：Complete
• 页码：73-80
• 全文大小：2095 K
• 卷排序：398

文摘

The HSiF bilayer is very stable due to the high binding energy even larger than the ones of bilayer graphene. The HSiF bilayer exhibits a moderate direct band gap of 0.296 eV much lower than that of HSiF monolayer. All the HSiF layers have a direct band gap nature, irrespective of stacking pattern, thickness and external electric fields, which is an advantage over MoS2 layers. Besides, it is advantageous to the application of HSiF layers in the field of optical devices. The external electric field can effectively tune the band gaps of HSiF layers. Especially, even a semiconductor–metal transition occurs. After the formation of HSiF bilayer, the complete electron-hole separation enhances the photocatalytic efficiency of HSiF bilayer and it exhibits a significantly improved visible light adsorption peak.