Synthesis of p‐type N‐doped TiO<sub>2</sub> thin films by co‐reactive magnetron sputtering

Panepinto, Adriano; Dervaux, Jonathan; Cormier, Pierre‐Antoine; Boujtita, Mohammed; Odobel, Fabrice; Snyders, Rony

doi:10.1002/ppap.201900203

Cited by 10 publications

(3 citation statements)

References 50 publications

(97 reference statements)

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“…The electronic mobility of ZnO calculated by PBE is almost 2 times larger than the experimental result, and the hole is 13 times smaller. In experiment, electron and hole mobilities in TiO2 are 18.6 cm 2 V -1 s -1 [74] and 3.1 cm 2 V -1 s -1 [75], respectively. Therefore, the mobility of electrons and holes in TiO2 calculated in PBE is 10 times larger than the experimental results.…”

Section: Mobilitymentioning

confidence: 99%

Investigation of n-ZnO/p-Si and n-TiO₂/p-Si Heterojunction Solar Cells: TCAD + DFT

et al. 2023

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This paper focuses on exploring new materials and structure as a means to increase the efficiency of solar cells. Since silicon is widespread on earth, it is desirable to study heterojunction solar cells made mainly of silicon and new materials. Therefore, ZnO/Si and TiO2/Si heterojunction solar cells were studied in this paper. First, the electrical and optical properties of ZnO and TiO2 were determined using the Perdew-Burke-Ernzerhof (PBE), PBE functional revised for solids (PBESol) and Perdew-Wang (PW91) functionals of the Generalized gradient approximation (GGA) in Density Functional Theory (DFT). The obtained results in various functionals are assessed and analyzed. It was found that geometric optimized structures of TiO2 and ZnO is mechanical stable. Accordingly, in all functionals, the effective mass of the electron in ZnO and TiO2 proved to be smaller than that of the hole. The mobility of electrons and holes in ZnO was calculated to be 430.72 cm 2 V -1 s -1 and 5.25 cm 2 V -1 s -1 respectively. In TiO2, it was 355.27 cm 2 V -1 s -1 and 46.38 cm 2 V -1 s -1 . When PW91, PBESol, PBE functionals were used, the dielectric constant was determined to be 11, 11.5, 8.5 for ZnO and 9.5, 10, 9 for TiO2, respectively. According to the DFT results, it was determined that ZnO and TiO2 are transparent and mainly n-type direct semiconductors. According to device simulation, the maximum short-circuit current of ZnO/Si and TiO2/Si heterojunction solar cells is 18 mA/cm 2 at a thickness of 80 nm and 15.3 mA/cm 2 at a thickness of 40 nm. Finally, the average fill factor of ZnO/Si and TiO2/Si solar cells was 0.73 and 0.76 respectively. So TiO2 can be used as a transparent contact and ZnO as an emitter layer in a silicon-based solar cell.

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Section: Mobilitymentioning

confidence: 99%

Investigation of n-ZnO/p-Si and n-TiO₂/p-Si Heterojunction Solar Cells: TCAD + DFT

et al. 2023

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“…Nitrogen is a suitable doping element in TiO 2 that forms a metastable center, reduced atom size, and low ionization energy [46]. In the recent past, Panepinto et al [47] reported a breakthrough in devising a nitrogen-doped TiO 2 (TiO 2 :N) layer as an HTL for application in dye-sensitized solar cells. The TiO 2 :N HTL layer was fabricated by co-reactive magnetron sputtering and tuning of O 2 and N 2 reactive gas mixture.…”

Section: The Absorber and Charge Transport Layers In An St Pscmentioning

confidence: 99%

Numerical Simulation of Nitrogen-Doped Titanium Dioxide as an Inorganic Hole Transport Layer in Mixed Halide Perovskite Structures Using SCAPS 1-D

Pochont

Sekhar

2022

Inorganics

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Perovskite solar cells (PSCs) stand out as superior third-generation (III-gen) thin-film energy harvesting structures with high efficiency, optical properties and light transmission ability. However, the need to develop cost-effective, stable and sustainable PSCs is allied to the influence of the absorber layer and charge selective transport layers when achieving semi-transparent (ST) structures. Using SCAPS simulation software that can envisage the conceptuality in devising ST PSCs, this work explores and reports the electrical performance of different methylammonium (MA)-based perovskite structures (FTO/TiO2/PCBM/SnO2/MAPbI3/TiO2:N/PTAA/Spiro-OMeTAD/PEDOT: PSS/Ag). The influence of absorber thickness and defect density is analyzed with optimal parameters. This research reports a novel idea that replaces the polymeric hole transport layer (HTL), such as Spiro-OMeTAD, PEDOT: PSS and PTAA with an air-stable inorganic metal oxide, viz., nitrogen-doped titanium dioxide (TiO2:N). The simulation results depict an attainable power conversion efficiency of 9.92%, 10.11% and 11.54% for the proposed structures with the novel HTL that are on par with polymeric HTLs. Furthermore, the maximum allowable absorber thickness was 600 nm with a threshold defect density of 1 × 1015 cm−3. The optimized electrical parameters can be implemented to develop thin-film light transmission perovskite cells with rational power conversion efficiencies.

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“…The monitoring of the nitrogen atom location, especially the substitutional sites, is complex as the actual positions appear to be strongly dependent on the doping method. Indeed, the components at binding energies of 400 eV and higher, as well as that at ∼398 eV, are preponderant for samples prepared via gaseous nitrification of TiO 2 under NH 3 environnement − and via wet methods, such as sol–gel − and hydrolysis processes. , On the other hand, N-doped TiO 2 obtained by dry methods such as ion implantation, atomic layer deposition, , and reactive magnetron sputtering ,− exhibit both the 402 and 396 eV components. Here also, the variations in the N atom location as a function of the synthesis methods would be better explained if the N position was clearly established.…”

Section: Introductionmentioning

confidence: 99%

Fine Control of the Chemistry of Nitrogen Doping in TiO₂: A Joint Experimental and Theoretical Study

Panepinto¹,

Cornil²,

Bittencourt³

et al. 2020

J. Phys. Chem. C

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N-doped TiO 2 materials have recently attracted a considerable amount of interest due to their enhanced photoelectrochemical properties compared to pristine TiO 2 . However, this improvement is still not clearly correlated to the N chemistry because the attribution of the observed components in the N 1s X-ray photoelectron spectra is strongly disputed. In this context, this joint experimental and theoretical study aims at clearly distinguishing the different N atomic species and positions that can be encountered upon N-doping of titania by the N 2 + ion implantation method. Core-level binding energy shifts (CLS) calculated at a quantum-chemical level for N 1s orbitals with different chemical environments nicely match the components obtained by the fitting of the N 1s XPS experimental regions and allow for its detailed interpretation. We also monitored the N atom positions as a function of the dose used for implantation. Based on classical simulations of ion/surface interactions achieved with the help of the TRIDYN software, we show that oxygen vacancies play a key role in defining the nitrogen doping type (i.e., nitrogen position in the TiO 2 lattice), as further supported by DFT calculations.

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Synthesis of p‐type N‐doped TiO₂ thin films by co‐reactive magnetron sputtering

Cited by 10 publications

References 50 publications

Investigation of n-ZnO/p-Si and n-TiO₂/p-Si Heterojunction Solar Cells: TCAD + DFT

Investigation of n-ZnO/p-Si and n-TiO₂/p-Si Heterojunction Solar Cells: TCAD + DFT

Numerical Simulation of Nitrogen-Doped Titanium Dioxide as an Inorganic Hole Transport Layer in Mixed Halide Perovskite Structures Using SCAPS 1-D

Fine Control of the Chemistry of Nitrogen Doping in TiO₂: A Joint Experimental and Theoretical Study

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Synthesis of p‐type N‐doped TiO2 thin films by co‐reactive magnetron sputtering

Cited by 10 publications

References 50 publications

Investigation of n-ZnO/p-Si and n-TiO2/p-Si Heterojunction Solar Cells: TCAD + DFT

Investigation of n-ZnO/p-Si and n-TiO2/p-Si Heterojunction Solar Cells: TCAD + DFT

Numerical Simulation of Nitrogen-Doped Titanium Dioxide as an Inorganic Hole Transport Layer in Mixed Halide Perovskite Structures Using SCAPS 1-D

Fine Control of the Chemistry of Nitrogen Doping in TiO2: A Joint Experimental and Theoretical Study

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Synthesis of p‐type N‐doped TiO₂ thin films by co‐reactive magnetron sputtering

Investigation of n-ZnO/p-Si and n-TiO₂/p-Si Heterojunction Solar Cells: TCAD + DFT

Investigation of n-ZnO/p-Si and n-TiO₂/p-Si Heterojunction Solar Cells: TCAD + DFT

Fine Control of the Chemistry of Nitrogen Doping in TiO₂: A Joint Experimental and Theoretical Study