Ab initio investigation on a promising transparent conductive oxide, Nb:SnO2

Zhang, Guanglei; Qin, Guoqiang; Yu, Gang; Hu, Qicheng; Fu, Hua; Shao, Changtao

doi:10.1016/j.tsf.2012.04.049

Cited by 13 publications

(9 citation statements)

References 32 publications

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“…For SnO 2 , the Fermi energy level is at the top of the valence band, indicating that the conductivity of SnO 2 is low. The conduction band minimum (CBM) and the valence band maximum (VBM) are located at the same G point, which is consistent with the calculation results [ 14 – 15 ] indicating that SnO 2 is a direct bandgap semiconductor. In this work, the calculated bandgap is 1.28 eV, which is consistent with previous calculation results [ 16 – 18 ].…”

Section: Resultssupporting

confidence: 88%

Structural and electronic properties of SnO₂ doped with non-metal elements

Yu¹,

Wang²,

Huang³

et al. 2020

Beilstein J. Nanotechnol.

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Crystal structure and electronic properties of SnO2 doped with non-metal elements (F, S, C, B, and N) were studied using first-principles calculations. The theoretical results show that doping of non-metal elements cannot change the structure of SnO2 but result in a slight expansion of the lattice volume. The most obvious finding from the analysis is that F-doped SnO2 has the lowest defect binding energy. The doping with B and S introduced additional defect energy levels within the forbidden bandgap, which improved the crystal conductivity. The Fermi level shifts up due to the doping with B, F, and S, while the Fermi level of SnO2 doped with C or N has crossed the impurity level. The Fermi level of F-doped SnO2 is inside the conduction band, and the doped crystal possesses metallicity. The optical properties of SnO2 crystals doped with non-metal elements were analyzed and calculated. The SnO2 crystal doped with F had the highest reflectivity in the infrared region, and the reflectance of the crystals doped with N, C, S, and B decreased sequentially. Based on this theoretical calculations, F-doped SnO2 is found to be the best photoelectric material for preparing low-emissivity coatings.

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Section: Resultssupporting

confidence: 88%

Structural and electronic properties of SnO₂ doped with non-metal elements

Yu¹,

Wang²,

Huang³

et al. 2020

Beilstein J. Nanotechnol.

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“…The Nb 3d5/2 peak at 207.5 eV (See S.I.) is in agreement with a +5 oxidation state, as would be expected in a mixed niobium/tin oxide, and consistent with the above observations by XRD and with the conductivity values that increase on niobium doping 46 .…”

Section: No Significant Crystallographic Variation Was Observed Betwesupporting

confidence: 89%

Dopant-Driven Nanostructured Loose-Tube SnO₂ Architectures: Alternative Electrocatalyst Supports for Proton Exchange Membrane Fuel Cells

et al. 2013

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A novel complex loose-tube (fiber-in-tube) morphology (Nb)−SnO 2 has been prepared by conventional, single-needle electrospinning, and a mechanism for the formation of fiber-in-tube structures is proposed. The presence of niobium drives the morphology of electrospun tin oxide from dense fibers to loose tubes by enhancing the Kirkendall effect where precursor salts diffuse to the fiber surface during calcination. The highest electronic conductivity (0.02 S cm −1 ) of the cassiterite structured niobiumdoped tin oxides is observed with 5 wt % Nb doping. The loose-tube morphology materials have been further functionalized by depositing Pt nanoparticles prepared by a microwave assisted polyol method, and the samples examined by electron microscopy and studied for their electrochemical properties. The electrochemically active surface area of 13 wt % Pt on Nb−SnO 2 is >50 m 2 g −1 , and is more stable to voltage cycling than Pt/C.

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“…This has stimulated research for finding alternative new and low-cost TCO materials containing more abundant elements. Tin dioxide (SnO 2 ) is a promising alternative candidate, which is a low-cost and nontoxic material and also exhibits electrical and optical properties comparable to those of ITO. − More recently, SnO 2 -based TCOs have attracted considerable attention in experimental and theoretical studies. − For example, ATO (Sb-doped SnO 2 ) , and FTO (F-doped SnO 2 ) , have been developed and widely used. However, it remains necessary to explore new SnO 2 -based TCO materials to meet future applications of TCOs for two major reasons.…”

Section: Introductionmentioning

confidence: 99%

Computer Screening of Dopants for the Development of New SnO₂-Based Transparent Conducting Oxides

et al. 2014

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Transparent conducting oxides (TCOs) are unique materials with high electrical conductivity and optical transparency and have been extensively used in optoelectronic devices. However, the prototype n-type TCO, Sn-doped In 2 O 3 (ITO), is limited by the rarity and high cost of indium. In contrast, SnO 2 is a promising alternative candidate, which is a low-cost and nontoxic material and also exhibits electrical and optical properties, compared to those of ITO. Here, we present a first-principles-based computer screening system to search for suitable dopants for monodoping or codoping SnO 2 to develop new SnO 2 -based TCO materials. The screening is based on an efficient and reliable way of calculating the effective mass, the band gap, the formation energy, and the binding energy. The outcomes of the screening include all already known successful SnO 2 -based TCO materials (Sb-doped SnO 2 , ATO; F-doped SnO 2 , FTO) and also some new ones (P-doped SnO 2 , PTO; F and P codoped SnO 2 , FPTO), which would be hopeful materials of interest for further experimental validation.

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Ab initio investigation on a promising transparent conductive oxide, Nb:SnO2

Cited by 13 publications

References 32 publications

Structural and electronic properties of SnO₂ doped with non-metal elements

Structural and electronic properties of SnO₂ doped with non-metal elements

Dopant-Driven Nanostructured Loose-Tube SnO₂ Architectures: Alternative Electrocatalyst Supports for Proton Exchange Membrane Fuel Cells

Computer Screening of Dopants for the Development of New SnO₂-Based Transparent Conducting Oxides

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Ab initio investigation on a promising transparent conductive oxide, Nb:SnO2

Cited by 13 publications

References 32 publications

Structural and electronic properties of SnO2 doped with non-metal elements

Structural and electronic properties of SnO2 doped with non-metal elements

Dopant-Driven Nanostructured Loose-Tube SnO2 Architectures: Alternative Electrocatalyst Supports for Proton Exchange Membrane Fuel Cells

Computer Screening of Dopants for the Development of New SnO2-Based Transparent Conducting Oxides

Contact Info

Product

Resources

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Structural and electronic properties of SnO₂ doped with non-metal elements

Structural and electronic properties of SnO₂ doped with non-metal elements

Dopant-Driven Nanostructured Loose-Tube SnO₂ Architectures: Alternative Electrocatalyst Supports for Proton Exchange Membrane Fuel Cells

Computer Screening of Dopants for the Development of New SnO₂-Based Transparent Conducting Oxides