Structural and electronic properties of SnO<sub>2</sub> doped with non-metal elements

Yu, Jianyuan; Wang, Yingeng; Huang, Yan; Wang, Xiuwen; Guo, Jing; Zhao, Hongli

doi:10.3762/bjnano.11.116

Cited by 10 publications

(3 citation statements)

References 20 publications

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“…Looking at the PDOS of the boron substitutional case, we predict that these states are created mostly from the hybridization of O-2p with Sn-5p and the B-2p orbitals. Our prediction agrees well with the work of Yu et al [22], which also predicts mid-gap states and gap reduction when boron is inserted. However, in their study, there is an underestimation to the bandgap value of tin dioxide.…”

Section: Bulk Rutile Snosupporting

confidence: 92%

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

Filippatos

Kelaidis

Vasilopoulou

et al. 2021

Preprint

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Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized transition metal oxides in many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). However, its wide bandgap reduces its charge carrier mobility and its photocatalytic activity. Doping with various elements is an efficient and low-cost way to decrease SnO2 band gap and maximize photocatalytic applications' potential. Here, we apply density functional theory calculations to examine the effect of p-type doping with B and In of SnO2 on its electronic and optical properties. Calculation predict the creation of shallow energy states in the band gap, near the valence band, when the dopant (B or In) is in interstitial position. In the case of substitutional doping, a significant decrease of the band gap is calculated. We also investigate the effect of doping on the surface sites of SnO2. We find that B incorporation in the (110) does not alter the gap while In causes a notable decrease. The present work highlights the significance of boron and indium doping in SnO2 both for solar cells and photocatalytic applications.

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Section: Bulk Rutile Snosupporting

confidence: 92%

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

Filippatos

Kelaidis

Vasilopoulou

et al. 2021

Preprint

View full text Add to dashboard Cite

show abstract

“…This is in agreement with the work of Yu et al . 29 , which also predicts mid-gap states and gap reduction when B is inserted. However, in their study, there is an underestimation to the bandgap value of SnO 2 .…”

Section: Resultsmentioning

confidence: 72%

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

Filippatos

Kelaidis

Vasilopoulou

et al. 2021

Sci Rep

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Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). Nevertheless, its wide bandgap reduces its charge carrier mobility and its photocatalytic activity. Doping with various elements is an efficient and low-cost way to decrease SnO2 band gap and maximize the potential for photocatalytic applications. Here, we apply density functional theory (DFT) calculations to examine the effect of p-type doping of SnO2 with boron (B) and indium (In) on its electronic and optical properties. DFT calculations predict the creation of available energy states near the conduction band, when the dopant (B or In) is in interstitial position. In the case of substitutional doping, a significant decrease of the band gap is calculated. We also investigate the effect of doping on the surface sites of SnO2. We find that B incorporation in the (110) does not alter the gap while In causes a considerable decrease. The present work highlights the significance of B and In doping in SnO2 both for solar cells and photocatalytic applications.

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“…Numerous studies have been conducted recently to investigate the doping of SnO 2 with non-metal elements, such as F [14] and S [15], using first-principles calculations and DFT. For example, the doping of SnO 2 with B and S introduced additional defect energy levels in the forbidden bandgap, thereby enhancing crystal conductivity [16]. The physical properties of tin oxide, in addition to impurity, strongly depend on the morphology and size of the nanostructures, which are, in turn, affected by the synthesis method.…”

Section: Introductionmentioning

confidence: 99%

A Phenomenological Study of Chromium Impurity Effects on Lattice Microstrains of SnO2 Nanoparticles Prepared Using Sol–Gel Technique

Motevalizadeh

Tahani

2023

Crystals

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In this study, the effect of chromium impurities on the crystal structure and lattice microstrains of tin oxide nanoparticles was investigated. Pure SnO2 nanoparticles were synthesized and subjected to calcination at different temperatures. Additionally, various concentrations (5%, 8%, 10% and 15%) of Cr-doped SnO2 nanoparticles were prepared using the sol–gel technique and subsequently calcined at 550 °C. Transmission electron microscopy (TEM) and X-ray diffraction (XRD) techniques were utilized to examine the structure and morphology of the doped nanoparticles. The XRD patterns of tin oxide nanoparticles with different percentages of chromium impurities showed a tetragonal structure without any additional phase. The TEM images of pure SnO2 nanoparticles showed a uniform distribution of size and shape, with relatively smaller sizes compared to Cr-doped nanoparticles. To investigate the peak broadening of Cr-doped SnO2 nanoparticles, the Halder–Wagner method and Williamson–Hall models were employed to examine the effects of crystallite sizes and lattice strain. The results showed that increasing the impurity has a dual effect on nanoparticle sizes. Increasing the chromium impurity up to 8% led to an increase in compressive stress caused by the substitution of Sn ions with Cr ions on the crystal structure of rutile, resulting in an increase in the magnitude of lattice strain. However, when the chromium impurity was increased up to 15%, interstitial doping was preferred over substitutional doping. The compressive stress was subsequently converted to tensile stress, requiring the system to spend some of its energy to overcome the compressive stress, with the remaining energy reflected in the form of tensile stress. Furthermore, Fourier transform infrared (FTIR) spectra were obtained for all of the samples, confirming the XRD analyses.

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

Cited by 10 publications

References 20 publications

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

A Phenomenological Study of Chromium Impurity Effects on Lattice Microstrains of SnO2 Nanoparticles Prepared Using Sol–Gel Technique

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

Cited by 10 publications

References 20 publications

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

A Phenomenological Study of Chromium Impurity Effects on Lattice Microstrains of SnO2 Nanoparticles Prepared Using Sol–Gel Technique

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