Research on the Effects of Sn Dopants of V2O5 Based on the First Principles

He, L. L.; He, Chengyun; Zhao, Boyang; Xie, Zhiyang; Zhang, Jinsha; Chen, Weizhong

doi:10.1007/s11664-021-09289-6

Cited by 4 publications

(7 citation statements)

References 27 publications

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“…Experiments indicate that Sn dopants are mainly in the form of Sn 4+ − and uniformly distributed over the sample, ,,, suggesting point defect formation. Sn incorporation can occur through (i) Sn interstitial in the interlayer or (ii) Sn substitution at the V site, which is still in contradiction among previous studies. − ,− On the one hand, the Sn interstitial model is deduced from a slight expansion of lattice constants upon Sn doping. ,,,, It is proposed to be the source of electron polarons as the concentration of polaron is proportionally increased by Sn doping concentration. ,,, Recently, our group has studied the effect of Sn interstitial on the structural properties and Li intercalation process by periodic model calculations based on density functional theory (DFT) …”

Section: Introductionmentioning

confidence: 96%

“…22,23,25,29 Recently, our group has studied the effect of Sn interstitial on the structural properties and Li intercalation process by periodic model calculations based on density functional theory (DFT). 29 On the other hand, Sn substitution at the V site has also been proposed 21,24,31 that slight lattice expansion of the doped sample may originate from Sn substitution at the V site due to the larger ionic radius of Sn 4+ compared to that of V 5+ (22%). 24,31 In addition, Sn substitution may also influence the formation of vanadyl oxygen (O1) vacancy.…”

Section: Introductionmentioning

confidence: 98%

“…On the other hand, Sn substitution at the V site has also been proposed ,, that slight lattice expansion of the doped sample may originate from Sn substitution at the V site due to the larger ionic radius of Sn 4+ compared to that of V 5+ (22%). , In addition, Sn substitution may also influence the formation of vanadyl oxygen (O1) vacancy . A computational study based on a classical pair potential revealed that Sn 4+ possibly substitutes the whole vanadyl (VO) 3+ group, leading to a net charge +1 and being balanced by an electron polaron .…”

Section: Introductionmentioning

confidence: 99%

“…24,31 In addition, Sn substitution may also influence the formation of vanadyl oxygen (O1) vacancy. 31 A computational study based on a classical pair potential revealed that Sn 4+ possibly substitutes the whole vanadyl (VO) 3+ group, leading to a net charge +1 and being balanced by an electron polaron. 32 Although pair-potential calculations suggest that Sn substitution for the VO group is energetically more favorable than Sn interstitial, the interstitials might be possible under some kinetically controlled synthesis conditions.…”

Section: Introductionmentioning

confidence: 99%

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On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V₂O₅ Cathodes of Li-Ion Batteries: A Computational Study

et al. 2023

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Vanadium pentoxide (V 2 O 5 ) is one of the most promising cathode materials used in metal-ion batteries due to its high theoretical capacity. But it still suffers from low electronic conductivity leading to sluggish ion transport kinetics. Although the introduction of Sn impurities in V 2 O 5 has been proposed to partially alleviate these drawbacks, the origin of the improvement is still unclear. In this work, we employed the density functional theory (DFT+U) method to study the role of Sn doping on the enhanced electronic conductivity and Li intercalation. Using a thermodynamic model based on defect formation energies and charge neutrality constraint, we find that Sn substitution at a vanadyl group (Sn VO ) is likely to occur upon Sn doping. The Sn VO defect generates one electron polaron at the nearby V center, which could escape the defect site upon thermal excitation with a barrier of 0.55 eV. Such a relatively mobile polaron could act as a charge carrier and enhance the electronic conductivity of the cathode. Upon Li intercalation, the Sn VO defect with a repulsive nature toward Li serves as a nucleation center, where Li could accumulate nearby the defect site. This could enhance the formation of a lithiated phase during the early discharge process. However, loading too much Sn could lead to inferior cathode performance since it impedes Li diffusion. Our findings provide insights into the role of Sn doping in the design of high-performance V 2 O 5 -based cathode materials for Li-ion batteries.

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Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V₂O₅ Cathodes of Li-Ion Batteries: A Computational Study

et al. 2023

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“…Although various dopants have been used to improve the performance of RRAM devices, the modulation mechanism of the resistance characteristics by dopants is still not clear enough, especially for transition-metal dopants, which would lead to experimental blindness; therefore, research on the doping effect of RRAM materials still needs to be further explored. First-principles calculations can not only predict the doping effects of RRAM but also investigate the resistance switching mechanism at the atomic scale, providing valuable theoretical guidance for experiments. − …”

Section: Introductionmentioning

confidence: 99%

Exploring the Effects of Mo Doping on Oxygen Vacancy Formation and Uniformity in HfO₂- and ZrO₂-Based RRAMs

et al. 2023

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Metal doping plays an important role in the resistance switching mechanism of the resistive random access memory (RRAM). The oxygen vacancy (V O ) formation energy under different oxygen partial pressures (P Od 2 ) and temperatures (T), the interaction of Mo dopant with V O , and the electronic structures of Mo-doped defect systems have been investigated by first-principles calculations. It is found that Mo doping significantly reduces the formation energy of neutral V O and decreases the stability of the +2 charged V O , especially in the Mo-doped HfO 2 system. Lower P Od 2 and higher T values are more energetically favorable to the formation of V O . The strong attraction between Mo and V O with charge states of 0 and +1q allows more oxygen vacancies to generate around the dopant, indicating that the Mo dopant can effectively modulate the distribution of V O , thus improving the uniformity of HfO 2 -and ZrO 2 -based RRAMs. The results of the electronic structures show that Mo doping can significantly enhance the conductivity of the devices; more electrons will be localized around the dopant, V O , and their surrounding atoms, thus promoting the formation of conductive filaments (CFs). It can be concluded that Mo doping can reduce the forming voltage and improve the resistance switching performance of HfO 2 -and ZrO 2 -based RRAMs, which provides theoretical guidance for the applications of metal-doped HfO 2 -and ZrO 2 -based RRAM devices.

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Two Electron Transfer Mediated Enhanced Electrochemical Nitrate Detection by Sn‐Doped Cu_xo Thin Film Electrode

Ndala

Kibambo

Mkhari

et al. 2023

Advanced Sensor Research

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The unique electrochemical and electronic properties of CuxO (Cu2O/CuO) give it merit to be used in the development of electronic devices. This paper presents the facile chemical route for the development of a sensitive, accurate, and low‐cost nitrate electrochemical sensor based on undoped and Sn‐doped CuxO thin film electrodes. Various characterization techniques are used to study the physical, electro‐chemical, and electronic properties of the material. Sn‐doping resulted in an increase in the number of electron transfers from 1 to 2 as compared to undoped CuxO. The prepared sensor exhibited a high sensitivity of 100.3 µA mm−1 cm−2, a wide linear concentration range of up to 50.0 mm, a fast response time of <5.0 s is observed at a potential of −1.0 V (vs Ag/AgCl), and a very low limit of detection of 0.1 µm (S/N = 3.0) that outperformed those in the recent literature. The electrode is selective for nitrate in the presence of common interference species and exhibited chemical stability and reproducibility.

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Research on the Effects of Sn Dopants of V2O5 Based on the First Principles

Cited by 4 publications

References 27 publications

On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V₂O₅ Cathodes of Li-Ion Batteries: A Computational Study

On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V₂O₅ Cathodes of Li-Ion Batteries: A Computational Study

Exploring the Effects of Mo Doping on Oxygen Vacancy Formation and Uniformity in HfO₂- and ZrO₂-Based RRAMs

Two Electron Transfer Mediated Enhanced Electrochemical Nitrate Detection by Sn‐Doped Cu_xo Thin Film Electrode

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Research on the Effects of Sn Dopants of V2O5 Based on the First Principles

Cited by 4 publications

References 27 publications

On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V2O5 Cathodes of Li-Ion Batteries: A Computational Study

On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V2O5 Cathodes of Li-Ion Batteries: A Computational Study

Exploring the Effects of Mo Doping on Oxygen Vacancy Formation and Uniformity in HfO2- and ZrO2-Based RRAMs

Two Electron Transfer Mediated Enhanced Electrochemical Nitrate Detection by Sn‐Doped Cuxo Thin Film Electrode

Contact Info

Product

Resources

About

On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V₂O₅ Cathodes of Li-Ion Batteries: A Computational Study

On the Origin of Ion Intercalation and Conductivity Enhancement in Sn-Doped V₂O₅ Cathodes of Li-Ion Batteries: A Computational Study

Exploring the Effects of Mo Doping on Oxygen Vacancy Formation and Uniformity in HfO₂- and ZrO₂-Based RRAMs

Two Electron Transfer Mediated Enhanced Electrochemical Nitrate Detection by Sn‐Doped Cu_xo Thin Film Electrode