Tailoring of structural, optical and electrical properties of anatase TiO2 via doping of cobalt and nitrogen ions

Sharma, Anchal; Negi, Puneet; Konwar, Ruhit Jyoti; Kumar, Hemaunt; Verma, Yogita; Shailja,; Sati, Prakash Chandra; Rajyaguru, Bhargav; Dadhich, Himanshu; Shah, N.A.; Solanki, P.S.

doi:10.1016/j.jmst.2021.09.014

Cited by 30 publications

(12 citation statements)

References 63 publications

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“…Figure a shows the DOS plot for (Co, N)-codoped TiO 2 , which indicates the presence of unoccupied states at the mid gap position (at 1.75 eV above the VBM) and close to the CBM (at 0.07 eV below the CBM). This supports the statement of Sharma et al related to the presence of isolated intermediate states in the forbidden region due to codoping with Co and N . It can be noted that the partially unoccupied states as observed in cases of Co–TiO 2 are now fully unoccupied.…”

Section: Resultssupporting

confidence: 90%

“…Immense interest has been shown in band gap engineering for oxide-based semiconductor materials involving N as a dopant element due to the well-established synthetic strategy. In a recent experimental study, Sharma et al reported a significant decrease in band gap narrowing due to codoping of (Co, N) into TiO 2 . However, there is no theoretical study until now in the existing literature.…”

Section: Resultsmentioning

confidence: 99%

“…53 The charge density distribution plot (Figure 6b) shows that the ionic character increases for the bonding between Co and O. Interestingly, there occurs overlap of the electron cloud between two O atoms. This may be due to the fact that the two neighboring oxygen atoms come closer to each other during 54 However, there is no theoretical study until now in the existing literature. To explain the synergetic role of both Co and N, we have investigated the geometry and electronic structure for (Co, N)codoped TiO 2 .…”

Section: (Co B)-codoped Tiomentioning

confidence: 99%

“…Recently, doping with Co attracted immense interest in the area of photocatalysis. ,− Recent experiment shows that there occurs enhancement of visible light activity for TiO 2 with doping with Co. ,, They are explained by the presence of mid gap states associated with charge-compensating oxygen vacancies. Choudhury et al also indicated the presence of oxygen vacancy due to doping of Co 2+ at the Ti 4+ lattice site analysis .…”

Section: Introductionmentioning

confidence: 99%

“…As for example, Cai et al observed an enhancement of the efficiency of TiO 2 for the degradation of organic pollutants due to codoping of B into Co-doped TiO 2 . Recently, several groups achieved significant enhancement of visible light activity by codoping of N into Co-doped TiO 2 . − Chen et al observed better photocatalytic activity for the decomposition of methylene blue due to codoping with Co and V into TiO 2 …”

Section: Introductionmentioning

confidence: 99%

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Enhancement of Photoactivity of TiO₂ for Potential Applications in CO₂ Conversion and Water Splitting: A Hybrid Density Functional Theory Study

Bharti

Modak

2022

J. Phys. Chem. C

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Solar conversions of water to hydrogen and carbon dioxide to hydrocarbon fuels are the two attractive options to reduce global warming and generation of sustainable energy. The mission for utilization of the sunlight to the maximum extent for these purposes has provided motivation to find efficient materials. In the present study, we have systematically investigated the electronic structure of Codoped TiO 2 with anatase crystal structure to explain the experimentally observed photocatalytic activity and to explore the limiting factors. The present study revealed the preferred charge state for Co to achieve the best photoconversion efficiency. We have also investigated the role of lattice defects in the photoactivity of Co-doped TiO 2 . Motivated by experimental observation, we have investigated the role of codoping of B/ N/V into Co-doped TiO 2 . For this purpose, we have employed a more reliable hybrid density functional. To further enhance the photoactivity, we have proposed codoping with (F/Sb/Nb/Ta/Cr/Mo/W) into Co-doped TiO 2 . We have checked the feasibility of doping by calculating the defect formation energy. Interestingly, codoping with (F/Sb/V/Nb/Ta) successfully overcomes the limitations of Co-doped TiO 2 . Finally, eligibility of these materials toward water splitting and CO 2 conversion is checked by aligning the band edges with respect to water and CO 2 redox levels. By considering all these factors, the present study was carried out to find out the best choice of the dopant pair to enhance the photocatalytic activity for TiO 2 under sunlight.

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Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Section: (Co B)-codoped Tiomentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Enhancement of Photoactivity of TiO₂ for Potential Applications in CO₂ Conversion and Water Splitting: A Hybrid Density Functional Theory Study

Bharti

Modak

2022

J. Phys. Chem. C

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The NiO/CuInS₂ Quantum Dots/ZnO Orderly Nanoarrays Transparent Pn Junction Towards Enhanced Photovoltaic Conversion via Dual Functional CuInS₂ QDs

Pan

Niu

Xiao

et al. 2022

Adv Materials Inter

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the transparent photovoltaic device with perfect balance between transparency and photovoltaic conversion, is regarded as a desired candidate, [15][16][17] e.g., Lei and groups have reported a smart windows via transparent silver nanofiber. [18] Among these, ZnO is reported as a costefficient transparent semiconductor, [19] because which obtains decent transparency with wide bandgap (3.20-3.37 eV) and better intrinsic n-type conductivity, [20] including the easy modification is also irreplaceable reason for actual photovoltaic devices. For instance, Yang and groups have reported remarkable perovskite solar cells with PbS quantum dots (QDs) decorated ZnO electron transport layer, [21] Patel and groups have reported a hypersensitized transparent photovoltaic skin via ZnO, [22] etc. Especially, the ZnO-based orderly nanoarrays film has attracted lots of attentions for fabrication of transparent photovoltaic device, herein, the orderly arrays interval can increase the solar efficiency while maintaining the transparency via multiple reflections, and the nanorods can provide an excellent charge carrier transportation route to increase the conductivity, [23][24][25] e.g., Liu et al. have reported CuO/ZnO nanoarrays to achieve decent photoelectrochemical performance, [26] Su et al. have used ZnO/CdS/CuSbS 2 -based nanoarrays as excellent photoanode, [27] etc. Additionally, the ZnO-based nanoarrays with high Young's modulus can improve the physical stability of formed photovoltaic devices. [28,29] P-type semiconductor is another important issue, [30,31] including the potential and carrier dynamics factors. Now, a mass of p-type transparent materials are reported, [32,33] such as Cu 2 O, SnO, or CuAlO 2 , etc. Herein, due to the appropriate bandgap and better intrinsic p-type conductivity, the NiO is reported as a splendid option, [34,35] because the Ni 3+ ions caused by Ni vacancy can increase the hole-related carrier to improve p-type conductivity, e.g., Teng and groups have reported a remarkable UV photodetector based on NiO/TiO 2 , [36] Song and groups have reported remarkable NiO layer modified solar cells, [37] etc. Additionally, the presence of Ni 2+ /Ni 3+ caused by nonstoichiometric ratio and interval oxygen can increase the hole-related carrier further. [38] Even so, the reported photovoltaic conversion efficiency is hardly to meet actual requirement, especially the carrier efficiency, has been the main bottleneck for photovoltaicThe transparent pn junction of NiO/CuInS 2 quantum dots (QDs)/ZnO orderly nanoarrays has been fabricated via a hybrid approach of sputteringhydrothermal-chemical method. As revealed, the as-prepared NiO/CuInS 2 QDs/ZnO transparent pn junction exhibits decent transparency (≈85%), remarkable photovoltaic enhancement (≈2.5 × 10 3 folds, PCE of ≈1.19%) than that of intrinsic NiO/ZnO pn junction, and decent stability (4000s' cycle), which is attributed to that the dual functional CuInS 2 QDs with appropriate Fermi level, high QY, and wide bandgap, can optimize photogenerated carrier concentra...

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Metal and Nonmetal Ion Doping Effect on the Dielectric Relaxation of TiO₂ Electrodes

Vishwakarma

Bag

Jain

2023

Physica Status Solidi (a)

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Titanium dioxide (TiO2) is a highly stable, photosensitive, and nontoxic metal oxide. The physical and chemical properties of TiO2 electrodes have been explored extensively for the last few decades. However, a detailed and comparative study of the dielectric relaxation and carrier kinetics with the dopants is still lacking. Herein, the crystallinity of TiO2 electrodes decreased with the dopants is reported. The doping of copper (Cu) in TiO2 reduces its bandgap to 2.98 eV from 3.22 eV. The improved charge carrier conduction at high frequencies (ω = 103–106 radians s−1) with the doping is noticed. The charge transfer resistance (R ct) for the electrons is minimum for Cu–TiO2 (R ct = 34.11 Ω) and Cu, Zn, and N–TiO2 (R ct = 27.44 Ω) compared to pristine and Cu and Zn–TiO2. Further, the high electrical permittivity is associated with the polar nature of electrodes. The correlation analysis of impedance and modulus spectroscopy data provides a prodigious picture of the charge carrier relaxation and conduction mechanism. A shift in the dielectric relaxation process from Debye type to non‐Debye type is observed after doping due to defect‐mediated fast relaxation of polarization.

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Tailoring of structural, optical and electrical properties of anatase TiO2 via doping of cobalt and nitrogen ions

Cited by 30 publications

References 63 publications

Enhancement of Photoactivity of TiO₂ for Potential Applications in CO₂ Conversion and Water Splitting: A Hybrid Density Functional Theory Study

Enhancement of Photoactivity of TiO₂ for Potential Applications in CO₂ Conversion and Water Splitting: A Hybrid Density Functional Theory Study

The NiO/CuInS₂ Quantum Dots/ZnO Orderly Nanoarrays Transparent Pn Junction Towards Enhanced Photovoltaic Conversion via Dual Functional CuInS₂ QDs

Metal and Nonmetal Ion Doping Effect on the Dielectric Relaxation of TiO₂ Electrodes

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Tailoring of structural, optical and electrical properties of anatase TiO2 via doping of cobalt and nitrogen ions

Cited by 30 publications

References 63 publications

Enhancement of Photoactivity of TiO2 for Potential Applications in CO2 Conversion and Water Splitting: A Hybrid Density Functional Theory Study

Enhancement of Photoactivity of TiO2 for Potential Applications in CO2 Conversion and Water Splitting: A Hybrid Density Functional Theory Study

The NiO/CuInS2 Quantum Dots/ZnO Orderly Nanoarrays Transparent Pn Junction Towards Enhanced Photovoltaic Conversion via Dual Functional CuInS2 QDs

Metal and Nonmetal Ion Doping Effect on the Dielectric Relaxation of TiO2 Electrodes

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Product

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Enhancement of Photoactivity of TiO₂ for Potential Applications in CO₂ Conversion and Water Splitting: A Hybrid Density Functional Theory Study

Enhancement of Photoactivity of TiO₂ for Potential Applications in CO₂ Conversion and Water Splitting: A Hybrid Density Functional Theory Study

The NiO/CuInS₂ Quantum Dots/ZnO Orderly Nanoarrays Transparent Pn Junction Towards Enhanced Photovoltaic Conversion via Dual Functional CuInS₂ QDs

Metal and Nonmetal Ion Doping Effect on the Dielectric Relaxation of TiO₂ Electrodes