Visible-Light-Absorption in Graphitic C3N4 Bilayer: Enhanced by Interlayer Coupling

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• 作者：Fang Wu ; Yunfei Liu ; Guanxia Yu ; Dingfeng Shen ; Yunlu Wang ; Erjun Kan
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2012
• 出版时间：November 15, 2012
• 年：2012
• 卷：3
• 期：22
• 页码：3330-3334
• 全文大小：385K
• 年卷期：v.3,no.22(November 15, 2012)
• ISSN：1948-7185

文摘

Although graphitic C₃N₄ (g-C₃N₄) has been demonstrated to be a potential candidate for solar cell absorber and photovoltaic materials, the application has been limited by the low photoconversion efficiency in the visible range. Here, we explored that a g-C₃N₄ bilayer has much better visible-light adsorption than a single layer via first-principles calculations, and the calculated optical adsorption threshold of bilayer significantly shifts downward by 0.8 eV, which is induced by the interlayer coupling. Additionally, we also found that the optical energy gap of bilayer can be engineered by the external electric field. The insights obtained in this study are general and will be helpful for future studies of two-dimensional solar cell absorber and photovoltaic materials.

Keywords:

first-principles calculations; photovoltaic materials; electric field; optical properties; electronic structures