Citation: ZHU Lin, MAXin-Guo, LIU Na, XU Guo-Wang, HUANG Chu-Yun. Band Structure Modulation and Carrier Transport Process of g-C₃N₄ Doped with Alkali Metals[J]. Acta Physico-Chimica Sinica, ;2016, 32(10): 2488-2494. doi: 10.3866/PKU.WHXB201606222 shu

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

ZHU Lin ^1,2, ,
MAXin-Guo ^1,2 ,
LIU Na ¹ ,
XU Guo-Wang ^1,2 ,
HUANG Chu-Yun ^1,2

1.
School of Science, Hubei University of Technology, Wuhan 430068, P. R. China;
2.
Hubei Collaborative Innovation Center for High-efficiency Utilization of Solar Energy, Hubei University of Technology, Wuhan 430068, P. R. China

Received Date: 18 March 2016
Revised Date: 21 June 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (51102150, 51472081), Foundation of Hubei University of Technology for High-level Talents, China (GCRC13014), Development Founds of Hubei Collaborative Innovation Center, China (HBSKFZD2014003, HBSKFZD2014011, HBSKFZD2015004), and Students Research Fund of Hubei Collaborative Innovation Center, China (HBSDY201511).

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.
- Photocatalysis,
- g-C₃N₄,
- Band structure,
- Carrier transport
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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