Band-Gap Widening of Nitrogen-Doped Cu&lt;SUB&gt;2&lt;/SUB&gt;O: New Insights from First-Principles Calculations

Yan, Xin-Guo; Huang, Wei‐Qing; Huang, Gui‐Fang; Xu, Liang; Zhan, Siqi; Yang, Zi; Wan, Zhuo; Peng, Ping

doi:10.1166/sam.2014.1896

Cited by 10 publications

(3 citation statements)

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“…6b, 7b), the bottom CB almost has no change compared to pure ZnS, while N 2p states appear in the top of VB. This is very similar to the case of N-doped Cu 2 O [49]. Therefore, the VB shifts up and the E g is decreased to 2.0 eV.…”

Section: Electronic Structuresupporting

confidence: 80%

“…Besides different dopants, the dopant concentration can also affect the properties of doped systems. For example, the nitrogen concentration not only changes the band gap, but also varies the resistivity of N-doped Cu 2 O system [49]. Some experiments have demonstrated that the properties of doped ZnS depend on the dopant concentration.…”

Section: Electronic Structurementioning

confidence: 99%

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Band engineering of ZnS by codoping for visible-light photocatalysis

Wan

Huang

et al. 2014

Appl. Phys. A

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Codoping is demonstrated as an efficient approach to narrow the band gap of ZnS and enhance its photocatalytic activity. Herein, we perform the densityfunction theory calculations of ZnS by codoping of X (N, F) with transition metals (TM = V, Cu). The band gap is reduced in four different types of codoped ZnS. In particular, Cu Zn F S codoping, a charge-compensated donoracceptor pair, leads to an about 32 % reduction of the energy gap, thus extending the absorption edge to visiblelight region. The band gap reduction is due to the upshift of the top valence band comprised with the delocalized hybridizing levels of Cu 3d and S 3p states, and the downshift of the bottom conduction band consisting of F 2s states. Moreover, the larger value of m e */m h * in Cu Zn F SZnS would result in a lower recombination rate of the electron-hole pairs. Both band gap reduction and low recombination rate are critical elements for efficient lightto-current conversion in codoped ZnS. These findings raise the prospect of using codoped ZnS with specifically engineered electronic properties in a variety of photocatalytic applications.

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Section: Electronic Structuresupporting

confidence: 80%

Section: Electronic Structurementioning

confidence: 99%

Band engineering of ZnS by codoping for visible-light photocatalysis

Wan

Huang

et al. 2014

Appl. Phys. A

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“…Therefore, doping with N impurity into GR sheet widens the band gap of N C -GR/Ag 3 PO 4 (100) composite, whereas the S dopant reduces the band gap of S C -GR/Ag 3 PO 4 (100) composite. The N dopant can also broaden the band gap of Cu 2 O 54 . The cases of B C -GR/Ag 3 PO 4 (100) and P C +V C -GR/Ag 3 PO 4 (100) composites are quite different: the B 2p and P 3p states are located at the Fermi level, i.e.…”

Section: Resultsmentioning

confidence: 99%

Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects

Huang

et al. 2016

Sci Rep

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The enhanced photocatalytic performance of doped graphene (GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the dopant effects, we investigate the electronic structures and optical properties of doped GR/Ag3PO4 nanocomposites using the first-principles calculations, demonstrating that the band gap, near-gap electronic structure and interface charge transfer of the doped GR/Ag3PO4(100) composite can be tuned by the dopants. Interestingly, the doping atom and C atoms bonded to dopant become active sites for photocatalysis because they are positively or negatively charged due to the charge redistribution caused by interaction. The dopants can enhance the visible light absorption and photoinduced electron transfer. We propose that the N atom may be one of the most appropriate dopants for the GR/Ag3PO4 photocatalyst. This work can rationalize the available experimental results about N-doped GR-semiconductor composites, and enriches our understanding on the dopant effects in the doped GR-based composites for developing high-performance photocatalysts.

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Origin of photocatalytic activity of nitrogen-doped germanium dioxide under visible light from first principles

Huang

et al. 2015

Materials Science in Semiconductor Processing

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Band-Gap Widening of Nitrogen-Doped Cu<SUB>2</SUB>O: New Insights from First-Principles Calculations

Cited by 10 publications

References 0 publications

Band engineering of ZnS by codoping for visible-light photocatalysis

Band engineering of ZnS by codoping for visible-light photocatalysis

Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects

Origin of photocatalytic activity of nitrogen-doped germanium dioxide under visible light from first principles

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