Effects of different concentration S-doping on the structural stability and electronic structures of delafossite CuAlO2

Liu, Qi‐Jun; Liu, Fusheng; Liu, Zheng‐Tang

doi:10.1016/j.commatsci.2015.01.042

Cited by 14 publications

(4 citation statements)

References 26 publications

(23 reference statements)

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“…These peaks are in accordance with the standard patterns of JCPDS card No. 25 Their calculations indicated that the formation energy of the CuAlO 2 is more negative than that of the doped structures and also its value progressively increases with increasing the doping concentration and becomes more positive than that of the undoped CuAlO 2 . The appearance of additional peaks in the XRD patterns of the prepared zinc stannate nanoparticles in the present investigation denotes that the solubility of the Si atoms is limited to 3%.…”

Section: Resultsmentioning

confidence: 99%

“…In order to understand the origin of the structural instability of the doped metal oxide semiconductors, Liu et al previously calculated the formation energy of the CuAlO 2 with different S doping concentrations. 25 Their calculations indicated that the formation energy of the CuAlO 2 is more negative than that of the doped structures and also its value progressively increases with increasing the doping concentration and becomes more positive than that of the undoped CuAlO 2 . Due to this reason, we think that the observed deterioration in the crystallinity of the Si-doped Zn 2 SnO 4 nanoparticles can be mainly ascribed to the increase in the formation energy.…”

Section: Resultsmentioning

confidence: 99%

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Boosting the photovoltaic performance of Zn₂SnO₄‐based dye‐sensitized solar cells by Si doping into Zn₂SnO₄

Asemi

Ghanaatshoar

2017

J Am Ceram Soc

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In the present work, Zn 2 SnO 4 nanoparticles were doped with silicon to improve their electrical and optical properties by the conventional solid-state reaction method. The results showed that the minimum electrical resistivity of about 0.09 Ωcm was obtained for Zn 2 SnO 4 nanoparticles with 3% Si doping. The decrease in the electrical resistivity can be attributed to the insertion of Si +4 atoms into the Zn +2 and/or Sn +4 sites and also the formation of more oxygen vacancies in the Zn 2 SnO 4 lattice. The formation of the more oxygen vacancy defect states in Si-doped Zn 2 SnO 4 nanoparticles was verified by photoluminescence spectroscopy. The efficiency of a dye-sensitized solar cell based on 3% Si-doped Zn 2 SnO 4 was significantly better, by about 81%, compared to that of a cell based on the undoped Zn 2 SnO 4 . The enhancement in the efficiency can be ascribed to the facilitation of electron transport throughout a photoelectrode due to increase in the charge carrier concentration which was caused by Si doping.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Boosting the photovoltaic performance of Zn₂SnO₄‐based dye‐sensitized solar cells by Si doping into Zn₂SnO₄

Asemi

Ghanaatshoar

2017

J Am Ceram Soc

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“…Doping of delafossite could tune their properties for higher performance. The first -principles density functional theory (DFT) was used to investigate the effect of the sulphur concentration on the structural and electronic properties of S-doped CuAlO 2 [123][124]. With the increase of doping concentration, the structural parameters increase and decrease of the energy gap structural stability.…”

Section: Application Of Delafossite Nanomaterials For H 2 Productionmentioning

confidence: 99%

Delafossite Nanoparticle as New Functional Materials: Advances in Energy, Nanomedicine and Environmental Applications

Abdelhamid

2015

MSF

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Recently, numerous delafossite oxides in nanoscale have been reported for diverse applications. The present review summarized the recent overall views of delafossite nanoparticles in diverse applications such as energy, catalysis, photocatalysis, nanomedicine, sensors, electrochemical devices and environmental concerns. Delafossite nanoparticles possess unique features such as different and wide chemical composition, large surface area, small energy gap, ability for further functionalization, possess dual-active sites with different oxidation states (A+and M3+), and eager for doping with various species with feasibility to undergo structure modification. Thus, they provided promising application such as solar cell, photocatalysis, hydrogen production, bioactive materials, separation purposes and others. Pros, cons, current and future status were also reviewed.

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“…23 The enhanced conductivity of S-doped CuAlO 2 24 and the improved carrier mobility resulting from chalcogen doping 25 have been reported. We previously studied the effects of different chalcogen elements 26 and different concentrations of S-doping 27 on the structural stability, electronic properties and chemical bonding of delafossite CuAlO 2 . However, in those studies, optical properties of the doped CuAlO 2 were not taken into account, but optical properties are well known to be important for TCO applications.…”

Section: Introductionmentioning

confidence: 99%

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO₂using GGA and B3LYP functionals

Liu

Jiao

Liu

et al. 2016

Phys. Chem. Chem. Phys.

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The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory. The calculated results showed the obtained lattice constants to increase with increasing atomic number, and the X-doping to be energetically more favorable under Al-rich conditions. The calculated electronic properties showed decreased bandgaps with increasing atomic number, which was due to the better covalent hybridizations after sulfuration doping. The enhanced covalency was further confirmed by calculating the Mulliken atomic populations and bond populations. The density of states indicated the increase of the contribution to antibonding from the X-p states to be a benefit for p-type conductivity. Moreover, the X-doping induced a red shift of the absorption edge.

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Effects of different concentration S-doping on the structural stability and electronic structures of delafossite CuAlO2

Cited by 14 publications

References 26 publications

Boosting the photovoltaic performance of Zn₂SnO₄‐based dye‐sensitized solar cells by Si doping into Zn₂SnO₄

Boosting the photovoltaic performance of Zn₂SnO₄‐based dye‐sensitized solar cells by Si doping into Zn₂SnO₄

Delafossite Nanoparticle as New Functional Materials: Advances in Energy, Nanomedicine and Environmental Applications

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO₂using GGA and B3LYP functionals

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Effects of different concentration S-doping on the structural stability and electronic structures of delafossite CuAlO2

Cited by 14 publications

References 26 publications

Boosting the photovoltaic performance of Zn2SnO4‐based dye‐sensitized solar cells by Si doping into Zn2SnO4

Boosting the photovoltaic performance of Zn2SnO4‐based dye‐sensitized solar cells by Si doping into Zn2SnO4

Delafossite Nanoparticle as New Functional Materials: Advances in Energy, Nanomedicine and Environmental Applications

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2using GGA and B3LYP functionals

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Product

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Boosting the photovoltaic performance of Zn₂SnO₄‐based dye‐sensitized solar cells by Si doping into Zn₂SnO₄

Boosting the photovoltaic performance of Zn₂SnO₄‐based dye‐sensitized solar cells by Si doping into Zn₂SnO₄

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO₂using GGA and B3LYP functionals