碱金属修饰g-C3N4的能带结构调控与载流子迁移过程

doi:10.3866/PKU.WHXB201606222

Abstract

Abstract:

The effects of Li, Na, and K alkali metal ions on the band structures and carrier transfer of graphitic carbon nitride (g-C₃N₄) are investigated using the plane-wave ultrasoft pseudopotential method. The generalized gradient approximation and local density approximation are used to calculate total energies of six adsorption configurations. The three alkali ions all tend to adsorb on the large central cavity (F position) in g-C₃N₄ layers. The calculated band structures and work function values indicate that the interface charge balance of the n-type Schottky junctions formed between the alkali metal ions and g-C₃N₄ induces the total band edge potential of g-C₃N₄ to shift down by 1.52 V (Li), 1.07 V (Na), and 0.86 V (K). The incorporation of K ion adjusts the valence and conduction bands to more appropriate redox potentials than those of pure g-C₃N₄, and increases the distribution of the HOMO and LOMO of g-C₃N₄, which helps to improve the mobility of carriers. Meanwhile, the non-coplanar HOMO and LOMO favor the separation of electrons and holes.

Key words: Photocatalysis, g-C₃N₄, Band structure, Carrier transport

Lin ZHU,Xin-Guo MA,Na LIU,Guo-Wang XU,Chu-Yun HUANG. Band Structure Modulation and Carrier Transport Process of g-C₃N₄ Doped with Alkali Metals[J].Acta Phys. -Chim. Sin., 2016, 32(10): 2488-2494.

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Band Structure Modulation and Carrier Transport Process of g-C₃N₄ Doped with Alkali Metals

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Band Structure Modulation and Carrier Transport Process of g-C₃N₄ Doped with Alkali Metals