Electronic properties of red and black phosphorous and their potential application as photocatalysts

Ding Kaining; Wen Lili; Huang Shuping; Li Yulu; Zhang Yongfan; Lu Yunpeng

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Electronic properties of red and black phosphorous and their potential application as photocatalysts

机译：红色和黑色磷的电子性质及其潜在应用作为光催化剂

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To explore the photocatalytic performance of mono-elemental semiconductors, the electronic structure and optical properties of red and black phosphorous were investigated using first-principles calculations. Interestingly, although red phosphorous (rP) in the bulk form is a typical indirect semiconductor, it transforms into a direct semiconductor when thinned to a monolayer. The increased band gap still spans the redox potential levels of water with stronger oxidizing capacity. Additionally, the lighter charge carrier mobility is hardly affected by the smaller electrostatic potential in the plane, which favors photocatalysis. Black phosphorous (bP) in the bulk form is a narrow band gap semiconductor with high electronic mobility. Its band gap can be tuned as the number of layers is reduced and the interlayer distance is widened. In monolayer bP, the high efficiency of charge carrier mobility is retained, and its band gap increases to 1.67 eV, which indicates an opportune response to visible light irradiation. The redox potentials of the valence band and conduction band edges are suitable for the catalysis of the water splitting reaction.

机译：为了探讨单元素半导体的光催化性能，使用一致原理计算研究了红色和黑色磷的电子结构和光学性质。有趣的是，尽管块状形式中的红色磷（RP）是典型的间接半导体，但是当稀释到单层时，它变成直接半导体。增加的带隙仍然跨越氧化还原潜在水平，氧化能力较强。另外，较轻的电荷载流子迁移率几乎不会受到平面中较小的静电电位的影响，该潜力较小，其利用光催化。散装形式的黑色磷（BP）是具有高电子移动性的窄带隙半导体。可以调谐其带隙，因为层数减小并且中间距离加宽。在单层BP中，保留了高效率的电荷载流子迁移率，其带隙增加到1.67eV，这表明对可见光照射的适当反应。价带和导带边缘的氧化还原电位适用于水分裂反应的催化。

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来源
《RSC Advances》 |2016年第84期|共13页
作者
Ding Kaining; Wen Lili; Huang Shuping; Li Yulu; Zhang Yongfan; Lu Yunpeng;
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作者单位

Fuzhou Univ State Key Lab Photocatalysis Energy &

Environm Res Inst Photocatalysis Dept Chem Fuzhou 350108 Fujian Peoples R China;

Fuzhou Univ State Key Lab Photocatalysis Energy &

Environm Res Inst Photocatalysis Dept Chem Fuzhou 350108 Fujian Peoples R China;

Fuzhou Univ State Key Lab Photocatalysis Energy &

Environm Res Inst Photocatalysis Dept Chem Fuzhou 350108 Fujian Peoples R China;

Fuzhou Univ State Key Lab Photocatalysis Energy &

Environm Res Inst Photocatalysis Dept Chem Fuzhou 350108 Fujian Peoples R China;

Fuzhou Univ State Key Lab Photocatalysis Energy &

Environm Res Inst Photocatalysis Dept Chem Fuzhou 350108 Fujian Peoples R China;

Nanyang Technol Univ Sch Phys &

Math Sci Div Chem &

Biol Chem 21 Nanyang Link Singapore 637371 Singapore;

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中图分类化学;
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Electronic properties of red and black phosphorous and their potential application as photocatalysts

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