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publicJun 2024View details →

Data from: Carrier density crossover and quasiparticle mass enhancement in a doped 5d Mott insulator

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publicSep 2025View details →

Data from: Intrinsic doping and electrostatic complexation of sulfonated poly(3,4-ethylenedioxythiophenes) (PEDOTs)

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publicSep 2025View details →

Data from: Catalytic promotion of transition-metal-doped graphene cathodes in Li-CO2 batteries

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publicJul 2021View details →

Increased room temperature ferromagnetism in Co-doped tetrahedral perovskite niobates

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opencc-zeroAug 2020View details →

Preparation of Phosphorus doping modification of porous boron nitride and its adsorption characteristics for heavy metals in flue gas

Boron nitride, known as "white graphene", have attracted extensive attention to the fields of adsorption, catalysis and hydrogen storage due to their excellent chemical properties. In this paper, the phosphorus doped boron nitride material (P-BN), was successfully prepared by red phosphorus as a dopant for the preparation of porous boron nitride precursors, the phosphorus content in P-BN was adjusted by the addition rate of phosphorus. The tendency of specific surface area of P-BN increased firstly and then decreased with the increasing of phosphorus addition rate, and the maximum specific surface area was 837.08m2/g when the phosphorus addition rate was 0.50. The P-BN, prepared by the experimental, used as an adsorbent had been proved its adsorption capacity for heavy metal flue gas. In particular, P-BN had a stronger adsorption selectivity for Zinc compared with other heavy metals, and the adsorption capacity of P-BN for Zinc reached 5~38 times higher than that of other heavy metals. However, the maximum adsorption capacities of P-BN for Zinc and Copper in the single heavy metal atmosphere were 69.45mg/g and 53.80mg/g, respectively.

opencc-by-4.0Aug 2020View details →

The relaxed structures of PbTiO3 and F doped PbTiO3

This data repository includes all the relaxed configurations of PbTiO3 and F doped PbTiO3 that were optimized using the VASP code.  In the tetragonal P4mm phase of PTO, there are two inequivalent crystallographic sites for O, i.e. the Wyckoff 1b (1/2, 1/2, z) and 2c (1/2, 0, z) positions. Upon doping, the F ions can occupy 1b (F@1b), 2c (F@2c), or both 1b and 2c (F@1b&2c) positions. Hence, we considered all possible inequivalent doped configurations within the 1×2×5 supercell, namely 3 and 35 configurations for PTOF10 and PTOF20, respectively. For comparison, we also studied the undoped 1×2×5 PTO superlattice. Therefore, there are 39 structure files (POSCAR) in this data repository. More details can be found in the README.md file.

opencc-by-4.0Sep 2020View details →

Supplementary information for 'Structural and chemical properties of superconducting Co-doped BaFe2As2 thin films grown on CaF2'

This repository contains supplementary information for the journal article '<a href="https://iopscience.iop.org/article/10.1088/1361-6668/abcecf">Structural and chemical properties of superconducting Co‑doped BaFe2As2 thin films grown on CaF2</a>'. The Jupyter notebooks (.ipynb) demonstrate data treatment for Fig. 4b (folder "HyperSpy EDXS Analysis") and Fig. 10a (folder "Atomap"). The notebooks can be run with the provided datasets. HTML files are also provided for quick inspection of the used procedures in a web browser. Supplementary video files (.mp4) show electron-beam-induced radiation damage at the BaFe2As2-CaF2 interface. Please visit the websites of the <a href="https://hyperspy.org/">HyperSpy</a> and <a href="https://atomap.org/">Atomap</a> projects for more information. If there are any questions or bugs, please contact me under lukas.gruenewald_at_kit.edu.

opencc-by-4.0Oct 2020View details →

Data file for the paper: Jun Wu, Peng Li, Andres Parra-Puerto, Shuang Wu, Xiaoqian Lin, Denis Kramer, Shengli Chen, Anthony Kucernak, "Controllable heteroatom doping effects of CrxCo2-xP Nanoparticles: A Robust Electrocatalyst for Overall Water Splitting in Alkaline Solutions"

The data in this spreadsheet was used to produce the figures in the paper Authors:Jun Wu,Peng Li,Andres Parra-Puerto,Shuang Wu,Xiaoqian Lin,Denis Kramer,Shengli Chen,Anthony Kucernak Title:Controllable heteroatom doping effects of CrxCo2-xP Nanoparticles: A Robust Electrocatalyst for Overall Water Splitting in Alkaline Solutions Journal:Acs Applied Materials & Interfaces DOI: 10.1021/acsami.0c10441 Please cite the above reference if you wish to use this data DOI of this data:10.5281/zenodo.4067857

openother-openAug 2019View details →

Dataset associated to Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction

This dataset contains the raw data for the published article "Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal‐Free N‐Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction". The dataset contains Electrochemistry, RAMAN and Xray photoelectron spectroscopy measures. This publication has emanated from research conducted with the financial support of Science Foundation Ireland under Grant No. 13/CDA/2213. J.A.B. acknowledges support from the Irish Research Council under Grant No. GOIPG/2014/399. This project has received funding from the European Union's Horizon 2020 Research and Innovation Programme under the Marie Skłodowska‐Curie grant agreements No. 748968 (FREMAB) and 799175 (HiBriCarbon). The results of this publication reflect only the authors' view and the Commission is not responsible for any use that may be made of the information it contains.

openother-openDec 2018View details →

Dataset associated to Electrocatalysis of N-doped carbons in the oxygen reduction reaction as a function of pH: N-sites and scaffold effects

This dataset is associated to the following publication: "Electrocatalysis of N-doped carbons in the oxygen reduction reaction as a function of pH: N-sites and scaffold effects". It contains the raw data of the published article. This publication has emanated from research conducted with the financial support of Science Foundation Ireland under Grant No. <a href="https://www.sciencedirect.com/science/article/pii/S0008622319302763#gs1">13/CDA/2213</a>. JAB acknowledges support from the Irish Research Council under Grant No. <a href="https://www.sciencedirect.com/science/article/pii/S0008622319302763#gs2">GOIPG/2014/399</a>. This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreements No. 748968 (FREMAB) and 799175 (HiBriCarbon). The results of this publication reflect only the authors' view and the Commission is not responsible for any use that may be made of the information it contains.

opencc-by-4.0Nov 2020View details →

Data, analysis scripts, and simulations files for "Direct formation of nitrogen-vacancy centers in nitrogen doped diamond along the trajectories of swift heavy ions"

Measured data and analysis script, as well as, simulated data, and input scripts for our publication "Direct formation of nitrogen-vacancy centers in nitrogen doped diamond along the trajectories of swift heavy ions"

opencc-zeroNov 2020View details →

Preparation and performance of Al3+-doped BiVO4 semiconductor photocatalysts

The xAl3+/BiVO4 (x=0, 1%, 2%, 5%, 10%) semiconductor composite photocatalysts were successfully prepared by hydrothermal method, and the removal efficiency of organic pollutants was improved in different degrees under the conditions of visible light irradiation. The results showed that proper Al3+ doping could improve the morphology of BiVO4, narrow the band gap and expand the absorption range of visible light. Meanwhile, Al3+ acted as a capture center for photogenerated electrons, reducing the recombination rate of the photogenerated electron-hole pair. When the doping amount of Al3+ was 1%, the photocatalytic activity was maximized, and the removal rate of RhB within 90min was as high as 96%, this was an improvement of about 43% compared to pure BiVO4. In the whole reaction system, e-, h+ and ·OH were the main active species, contributing 71.92%, 18.45% and 6.53% to the degradation of RhB, respectively.

opencc-zeroFeb 2020View details →

Comparative study on photocatalytic activity of transition metals (Ag and Ni doped ZnO) nanomaterials synthesised via sol-gel method

Ag and Ni/ZnO photocatalyst nanostructures were successfully synthesized by a sol-gel method. In this work, the photocatalyst sample was systematically studied based on several factors affecting the performance of photocatalyst which are size, morphology, band gap, textural properties and the number of active sites presence on the surface of the nanocatalyst. X-ray Diffraction (XRD) revealed that Ag/ZnO nanomaterials experienced multiple phases, meanwhile for Ni/ZnO the phase of nanomaterials were pure and single phase for stochiometry less than 5%. Field emission scanning electron microscope (FESEM) showed almost all of the synthesised nanomaterials possessed a mixture of nanorods and spherical-like shape morphology. The Ag/ZnO showed high photocatalytic activity, producing at least 14th trials of nanocatalyst reusability on the degradation of Methyl Orange under UV irradiation. Interestingly this phenomenon was not observed in larger surface area of Ni/ZnO nanomaterials which supposedly favour photocatalytic activity, but instead producing poor photocatalytic performance. The main reason were studied and exposed by temperature-programmed desorption of carbon dioxide (TPD–CO2) which showed that incorporation of Ag into ZnO lattice has enhanced the number of active sites on the surface of the nanocatalyst. Whereas incorporation of Ni in ZnO has lowered the number of active sites with respect to undoped ZnO. Active sites measurement is effective and significant, providing opportunities in developing an intensive study as an additional factor.

opencc-zeroJan 2020View details →

Data from: Facile fabrication of Mn2+ doped ZnO photocatalysts by electrospinning

In this study, we report a high efficiency photocatalyst synthesized by Mn2+ doped ZnO nanofibers (NFs) fabricated by facile electrospinning and a following annealing process, in which Mn2+ successes incorporate to ZnO NFs lattice without changing any morphology and crystalline structure of ZnO. The photodegradation properties were studied for ZnO doping with different concentrations of Mn2+ (5, 10, 15 and 50 at.%). The 50 % Mn2+-doped ZnO NFs owns excellent active photocatalytic performance (quantum efficiency up to 7.57 %) compared to pure ZnO (0.16 %) under visible light and can be considered as an efficient visible-light photocatalyst material. We systematically analyzed the catalytic mechanism and showed that the enhancement belongs to the Mn doping effect and the phase junction between MnO and ZnO. The dominant mechanism of Mn doping leads to the presence of impurity levels in the band gap of ZnO, narrowing the optical band gap of ZnO. In addition, doped Mn2+ ions can be used as electron traps that inhibit the recombination process and promote electron-hole pair separation. Overall, this paper provides a facile approach to fabricate a highly efficient visible-light photocatalyst using controlled annealing.

opencc-by-4.0Jul 2017View details →

Data of the publication: Dispersive heterodyne probing method for laser frequency stabilization based on spectral hole burning in rare-earth doped crystals by O. Gobron et al.

Data corresponding to the figures of the publication "Dispersive heterodyne probing method for laser frequency stabilization based on spectral hole burning in rare-earth doped crystals" by O. Gobron et al. (https://doi.org/10.1364/OE.25.015539). A text file describes data in each compressed folder, please refer to the caption in the publication for more details.

opencc-by-4.0Oct 2023View details →

Atomically Precise Incorporation of BN-Doped Rubicene into Graphene Nanoribbons

Raw file of publication entitled "Atomically Precise Incorporation of BN-Doped Rubicene into Graphene Nanoribbons"https://doi.org/10.1021/acs.jpcc.2c05866

opencc-by-4.0Jun 2023View details →

Tuning Mesopore Accessibility of High Surface Area Doped Ceria-zirconia Mixed Oxides by Hydrothermal Posttreatment

Raw analysis data of the studied mesoporous ceria-zirconia mixed oxides. Contains the following datasets: <ul> <li>physisorption (raw isotherms in .aif-format)</li> <li>SAXS intensities in ASCII format</li> <li>electron tomography (unprocessed tilt series as well as final reconstructions and raw analysis data)</li> </ul>

opencc-by-4.0Oct 2023View details →

Surface electronic structure of Ni-doped Fe$_3$O$_4$(001)

The main data analysis was done with Wavemetrics Igor Pro 7.08 using user-defined macros. General RemarksThe calibration factor for our electron analyzer in the laboratory source XPS measurements was determined based on the peak positions of Au 4f7/2 Ag 3d5/2, and Cu 2p3/2 acquired from freshly prepared metallic Au, Ag, and Cu samples. For a pass energy of 50 eV: CKE=(MKE-0.58267)/0.99913where CKE and MKE represent calibrated and measured kinetic energies, respectively.The XPD and FSM patterns throughout this dataset are presented in a file structure: tab-separated YXZT. To obtain the patterns as they were represented in the manuscript, first plot Y vs. X in marker mode. Assign Z and T as marker size and color, respectively. %%% Figure 1 %%% Figure 1.a and Figure 1.bThe high symmetry points:|ΓL|= √3π/a|ΓX|= 2π/a|ΓW|= √5π/a |ΓK|= √3π/2a|ΓU|= √3π/2a Figure 1.cThe SBZ boundaries for the bulk and reconstructed cell:|ΓX|bulk= √2π/a |ΓX|rec= π/a Figure 1.dFile: "Fig1d.tiff" LEED Image (Energy=20 eV)Figure 1.eFile: "Fig1e.txt" File structure(Left-to-right): Tab separated YXZTThe Fermi surface of a pristine Fe3O4(001), excitation: He Ia (21.22 eV)Figure 1.fFile: "Fig1f.txt" File structure(Left-to-right): Tab separated YXZTThe Fermi surface of a pristine Fe3O4(001), excitation: He IIa (40.80 eV) %%% Figure 2 %%% Angular distribution maps of photoelectrons excited from their fixed initial-state energy Ei (EF, 0.22 eV, 0.43 eV, 1.29 eV, 1.49 eV and 1.70 eV) mapped versus parallel momentum.Figure 2.a Files: "Fig2a_EF.txt, Fig2a_0p22eV.txt, Fig2a_0p43eV.txt, Fig2a_1p29eV.txt, Fig2a_1p49eV.txt, Fig2a_1p70eV.txt" File structure(Left-to-right): Tab separated YXZTThe measurements were acquired with a He Ia excitation. Figure 2.b Files: "Fig2b_EF.txt, Fig2b_0p22eV.txt, Fig2b_0p43eV.txt, Fig2b_1p29eV.txt, Fig2b_1p49eV.txt, Fig2b_1p70eV.txt" File structure(Left-to-right): Tab separated YXZTThe simulations, which were obtained with the RSMS code, were acquired to mimic He Ia excitation. Figure 2.c Files: "Fig2c_EF.txt, Fig2c_0p22eV.txt, Fig2c_0p43eV.txt, Fig2c_1p29eV.txt, Fig2c_1p49eV.txt, Fig2c_1p70eV.txt" File structure(Left-to-right): Tab separated YXZTThe measurements were acquired with a He IIa excitation. Figure 2.d Files: "Fig2d_EF.txt, Fig2b_0p22eV.txt, Fig2d_0p43eV.txt, Fig2d_1p29eV.txt, Fig2d_1p49eV.txt, Fig2d_1p70eV.txt" File structure(Left-to-right): Tab separated YXZTThe simulations, which were obtained with the RSMS code, were acquired to mimic He IIa excitation.  %%% Figure 3 %%% Figure 3.a File: "Fig3a.txt" "File structure: Tab-separated YYYX, where the first three columns (from left to right) represent spectra taken from the pristine, as-grown, and post-annealed samples, respectively. Column X (Ni 2p) denotes the binding energy.Figure 3.b File: "Fig3b.txt" "File structure: Tab-separated YYYX, where the first three columns (from left to right) represent spectra taken from the pristine, as-grown, and post-annealed samples, respectively. Column X (Fe 2p) denotes the binding energy.Figure 3.c-eFile: "Fig3c.txt, Fig3d.txt, Fig3e.txt " File structure(Left-to-right): Tab separated YXZT %%% Figure 4 %%% Figure 4.a File: "Fig4a_010.txt,  Fig4a_110.txt, Fig4ac_kpar.txt" File structure (Left-to-right): YY….YY (Fig4a_010.txt,  Fig4a_110.txt) vs. X (Fig4ac_kpar.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Energy range Ebin= 0 eV to Ebin= 2.6 eV.Plot type: MDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset.Figure 4.b File: "Fig4b_010.txt, Fig4b_110.txt, Fig4bd_en.txt" File structure (Left-to-right): YY….YY (Fig4b_010.txt,  Fig4b_110.txt) vs. X (Fig4bd_en.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Energy range Ebin= 0 eV to Ebin= 2.6 eV.Plot type: EDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset.Figure 4.c File: "Fig4c_010.txt,  Fig4c_110.txt, Fig4ac_kpar.txt " File structure (Left-to-right): YY….YY (Fig4e_010.txt,  Fig4e_110.txt) vs. X (Fig4ac_kpar.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Energy range Ebin= 0 eV to Ebin= 2.6 eV.Plot type: MDC, Sample: Post-annealed 26-ML Ni/Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset.Figure 4.d File: "Fig4d_010.txt, Fig4d_110.txt , Fig4bd_en.txt" File structure (Left-to-right): YY….YY (Fig4d_010.txt,  Fig4d_110.txt) vs. X (Fig4bd_en.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Energy range Ebin= 0 eV to Ebin= 2.6 eV.Plot type: EDC, Sample: Post-annealed 26-ML Ni/Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset. %%% Figure 5 %%% Figure 5.a File: "Fig5a.txt"File structure: Tab-separated YYX(Mg Ka) YYX(He Ia), where Y represents spectra taken from the pristine and post-annealed samples from left to right, respectively, and X denotes the binding energies.Figure 5.b File: "Fig5b.txt"File structure : Tab separated YX-YYYX-YXYX(Measurement) Left-to-right (Y: The spectrum from the pristine sample, X: Binding energy)YYYX(TDOS)Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 4.943 eV) for NixFe3-xO4 (x=0))YX(Gaussian-broadened TDOS) Broadening:0.5 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.c File: "Fig5c.txt"File structure: Tab separated YX-YYYX-YXYX(Measurement) Left-to-right (Y: The spectrum from the post-annealed sample, X: Binding energy)YYYX(TDOS)Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 5.343 eV) for NixFe3-xO4 (x=1))YX(Gaussian-broadened TDOS) Broadening:0.5 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.d File: "Fig5d.txt"File structure: Tab separated YX-YYYX-YXYX(Measurement) Left-to-right (Y: XP spectrum from the post-annealed sample, X: Binding Energy)YYYX(TDOS)Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 5.593 eV) for NixFe3-xO4 (x=2))YX(Gaussian-broadened TDOS) Broadening:0.5 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.e File: "Fig5e.txt"File structure: Tab separated Y-YY-YY-XLeft-to-right (Y:Fe Total PDOS, Y: Fetet PDOS spin up, Y: Fetet PDOS spin down , Y: Feoct PDOS spin up, Y: Feoct PDOS spin down, X: Energy for for NixFe3-xO4 (x=0)) Gaussian Broadening: 0.2 eVFigure 5.f File: "Fig5f.txt"File structure: Tab separated Y-YY-YY-YY-XLeft-to-right (Y: Ni and Fe Total PDOS, Y: Nioct PDOS spin up, Y: Nioct PDOS spin down , Y: Fetet PDOS spin up, Y: Fetet PDOS spin down, Y: Feoct PDOS spin up, Y: Feoct PDOS spin down, X: Energy(X-offset: 1.93 eV) for NixFe3-xO4 (x=1)) Gaussian Broadening: 0.2 eVFigure 5.g File: "Fig5g.txt"File structure: Tab separated Y-YY-YY-XLeft-to-right (Y: Ni and Fe Total PDOS, Y: Nioct PDOS spin up, Y: Nioct PDOS spin down, Y: Fetet PDOS spin up, Y: Fetet PDOS spin down, X: Energy(X-offset: 2.12 eV) for NixFe3-xO4 (x=2)) Gaussian Broadening: 0.2 eV %%% Figure 6 %%% Figure 6.a File: "Fig6a.txt"File structure(Left-to-right): Tab separated Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, X: Energy) (X-offset: 2 eV)Figure 6.b File: "Fig6b.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Ni 2p Energy)  %%% Figure 7 %%% Figure 7.a File: "Fig7a.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Energy) (X-offset: 2.8 eV)Figure 7.b File: "Fig7b.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Fe 2p Energy)  %%% Figure 8 %%% Figure 8.a File: "Fig8a.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Energy) (X-offset: 1.1 eV)Figure 8.b File: "Fig8b.txt"File structure(Left-to-right): Tab separated Y-Y-Y-X(Y: (120 ML-Pristine), Y: (50 ML-Pristine), Y: (10 ML-Pristine), X: Energy)  %%% SUPLLEMENTARY INFORMATION %%% %%% Figure SI3 %%%  File: "FigSI3_pristine.txt, FigSI3_26ML_AG.txt, FigSI3_26ML_PA.txt"File structure (Left-to-right): XY1-XY2-XY3… XY9-XY10-XY11-XY12 (AG: As-grown, PA: Post-annealed)XY1 – XY9 (Y: Fit Peak, X: Energy) XY10 (Y: Cumulative Fit Peak, X: Energy) XY11 (Y: Residue, X: Energy) XY12 (Y: Shirley BG Subtracted XPS Measurement, X: Energy)  %%% Figure SI4 %%% Figure SI4.a File: "FigSI4_oct.txt"File structure(Left-to-right): YYYYYY1-YYYYYY2-YYYYYY3… YYYYYY4-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: SYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-2YYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-6YYYYYY4 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-8X: EnergyFigure SI4.b File: "FigSI4_tet.txt"File structure(Left-to-right): YYYYYY1-YYYYYY2-YYYYYY3… YYYYYY4-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-1YYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: Interstitial TetYYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-3YYYYYY4 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-7X: EnergyChanneltron positions: 0.00 eV, 0.22 eV, 0.43 eV, 1.29 eV, 1.49 eV and 1.70 eV %%% Figure SI5 %%% Figure SI5.aFile: "FigSI5a_EF.txt, FigSI5a_0p22eV.txt, FigSI5a_0p43eV.txt, FigSI5a_1p29eV.txt, FigSI5a_1p49eV.txt, FigSI5a_1p70eV.txt "File structure(Left-to-right): Tab separated YXZTFigure SI5.bFile: "FigSI5b_EF.txt, FigSI5b_0p22eV.txt, FigSI5b_0p43eV.txt, FigSI5b_1p29eV.txt, FigSI5b_1p49eV.txt, FigSI5b_1p70eV.txt "File structure(Left-to-right): Tab separated YXZTFigure SI5.cFile: "FigSI5c_EF.txt, FigSI5c_0p22eV.txt, FigSI5c_0p43eV.txt, FigSI5c_1p29eV.txt, FigSI5c_1p49eV.txt, FigSI5c_1p70eV.txt "File structure(Left-to-right): Tab separated YXZT %%% Figure SI6 %%% Figure SI6.aFile: "FigSI6a_EF.txt, FigSI6a_0p22eV.txt, FigSI6a_0p43eV.txt, FigSI6a_1p29eV.txt, FigSI6a_1p49eV.txt, FigSI6a_1p70eV.txt "File structure(Left-to-right): Tab separated YXZTFigure SI6.bFile: "FigSI6b_EF.txt, FigSI6b_0p22eV.txt, FigSI6b_0p43eV.txt, FigSI6b_1p29eV.txt, FigSI6b_1p49eV.txt, FigSI6b_1p70eV.txt "File structure(Left-to-right): Tab separated YXZTFigure SI6.cFile: "FigSI6c_EF.txt, FigSI6c_0p22eV.txt, FigSI6c_0p43eV.txt, FigSI6c_1p29eV.txt, FigSI6c_1p49eV.txt, FigSI6c_1p70eV.txt "File structure(Left-to-right): Tab separated YXZT %%% Figure SI7 %%% Figure SI7.aFile: "FigSI7a.tif"LEED Image (Energy=20 eV), Sample: Pristine Fe3O4(001)Figure SI7.bFile: "FigSI7b.tif"LEED Image (Energy=20 eV), Sample: As-grown 26 ML Ni/Fe3O4(001) Figure SI7.cFile: "FigSI7c.tif"LEED Image (Energy=20 eV), Sample: Post-annealed 26 ML Ni/Fe3O4(001) %%% Figure SI8 %%% File: "FigSI8_XPS_and_UPS.txt, FigSI8_Fe3O4_DOS.txt, FigSI8_NiFe2O4_DOS.txt, FigSI8_Ni2FeO4_DOS.txt"Experiment: FigSI8_XPS_and_UPS.txtFile structure(Left-to-right): Tab separated YYX(Mg Ka) YYX(He Ia), where Y are the spectra taken from the pristine and post-annealed sample left to right, respectively, and X donate the binding energies.DOS (Fe3O4): FigSI8_Fe3O4_DOS.txt File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 4.943 eV)(Y: Spin Tot, X: Energy)  DOS (NiFe2O4): FigSI8_NiFe2O4_DOS.txt File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 5.343 eV)(Y: Spin Tot, X: Energy) DOS (NiFe2O4): FigSI8_Ni2FeO4_DOS.txt File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 5.593 eV)(Y: Spin Tot, X: Energy) %%% Figure SI9 %%% Figure SI9.aFile: "Fig9a.txt"File structure: YYYYYY1-YYYYYY2-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_octYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetX: EnergyFigure SI9.bFile: "Fig9b.txt"File structure: YYYYYY1-YYYYYY2-YYYYYY3-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_octYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetYYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Ni_octX: EnergyFigure SI9.cFile: "Fig9c.txt"File structure(Left-to-right): YYYYYY1-YYYYYY2-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Ni_octX: Energy %%% Figure SI10 %%% File: "FigSI10_010.txt,  FigSI10_110.txt, FigSI10_Energy.txt" File structure(Left-to-right): YY….YY (FigSI10_010.txt, FigSI10_110.txt) vs. X (FigSI10_Energy.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Plot type: EDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset. %%% Figure SI11 %%% Figure SI11.a File: "Fig SI11a.txt"File structure(Left-to-right): Tab separated Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, X: Energy) (X-offset: 2 eV)Figure SI11.b File: "Fig SI11b.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Ni 2p Energy)Figure SI11.c File: "FigSI11c.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y: Pristine, X: Energy) (X-offset: 2.8 eV)Figure SI11.d File: "FigSI11d.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Fe 2p Energy)Figure SI11.e File: "FigSI11e.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y: Pristine, X: Energy) (X-offset: 1.1 eV)Figure SI11.f File: "FigSI11f.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: O 1s Energy)

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Photophysical results of V-shaped ambipolar, nitrogen-doped π-Conjugated polycyclic aromatic hydrocarbon TADF emitters obtained in the project 2022/45/B/ST5/03712

The files presents photophysical results of the set of emitters analysed for OLED applications in the project NCN OPUS 2022/45/B/ST5/03712. Chem. Commun., 2023,59, 2815-2818