@misc{KotGawlińska‐NęcekHenkeletal., author = {Kot, Małgorzata and Gawlińska-Nęcek, Katarzyna and Henkel, Karsten and Flege, Jan Ingo}, title = {Prospects of improving efficiency and stability of hybrid perovskite solar cells by alumina ultrathin films}, series = {Small}, volume = {21}, journal = {Small}, number = {12}, publisher = {Wiley}, issn = {1613-6810}, doi = {10.1002/smll.202408435}, pages = {19}, abstract = {Over the last few years, the influence of low temperature (≤80 °C) and, in particular, of room temperature, atomic layer deposited alumina (ALD-Al2O3) on the properties of the underlying hybrid perovskites of different compositions and on the efficiency and stability of the corresponding perovskite solar cells (PSCs) is extensively investigated. The main conclusion is that most probably thanks to the presence of intrinsic defect states in the ALD-Al2O3 and in the perovskite layers, charge transfer and neutralization are possible and the entire lifetime of the PSCs is thus improved. Moreover, the migration of mobile ions between the layers is blocked by the ALD-Al2O3 layer and thus the occurrence of hysteresis in the current density-voltage characteristics of the PSCs is suppressed. Considering the uniform and nondestructive surface coverage, low thermal budget, small amount of material required, and short duration of the established ALD-Al2O3 deposition on top of hybrid perovskites, this additional, but fully solar cell technology-compatible, process step is most likely the most effective, cheapest, and fastest way to improve the efficiency and long-term stability of PSCs and thus increase their marketability.}, language = {en} } @misc{SulaimanBussSanchezBarquillaetal., author = {Sulaiman, Cathy and Buß, Lars and S{\´a}nchez-Barquilla, Raquel and Falta, Jens and Flege, Jan Ingo}, title = {In-situ growth and characterization of 2D TaSe2 on Au(111)}, series = {Verhandlungen der DPG, Regensburg 2025}, journal = {Verhandlungen der DPG, Regensburg 2025}, publisher = {Deutsche Physikalische Gesellschaft}, address = {Bad Honnef}, abstract = {Group V dichalcogenides such as TaX2 (X = S, Se, T) have extensively been investigated in recent decades due to their diverse electron correlation effects, including the occurrence of charge density waves and Mott-Hubbard transitions. In 2D, two polytypes, 1T and 1H, exist, which exhibit distinct properties, making selective growth of each polytype crucial. Using low-energy electron microscopy (LEEM), we have successfully observed the growth of two TaSe2 phases on Au(111) in situ after the co-deposition of Ta and Se. At elevated temperature, micron-sized, triangle-shaped islands with bright contrast nucleate first and grow at a higher rate. However, this phase turns out to be meta-stable as it suddenly transitions into a more stable phase (with dark contrast) and continues to grow at a reduced rate. Low-energy electron diffraction shows the presence of TaSe2; bandstructure-sensitive I(V)-LEEM analysis reveals substantial differences in electron reflectivity between both phases. A comparison with TaS2 suggests that the metastable and stable phases are 1T- and 1H-TaSe2, respectively.}, language = {en} } @misc{MoralesGertigKotetal., author = {Morales, Carlos and Gertig, Max and Kot, Małgorzata and Alvarado, Carlos and Schubert, Markus Andreas and Zoellner, Marvin Hartwig and Wenger, Christian and Henkel, Karsten and Flege, Jan Ingo}, title = {In situ X-ray photoelectron spectroscopy study of atomic layer deposited cerium oxide on SiO₂ : substrate influence on the reaction mechanism during the early stages of growth}, series = {Advanced materials interfaces}, volume = {12}, journal = {Advanced materials interfaces}, number = {5}, publisher = {Wiley}, address = {Weinheim}, issn = {2196-7350}, doi = {10.1002/admi.202400537}, pages = {1 -- 13}, abstract = {Thermal atomic layer deposition (ALD) of cerium oxide using commercial Ce(thd)4 precursor and O3 on SiO2 substrates is studied employing in-situ X-ray photoelectron spectroscopy (XPS). The system presents a complex growth behavior determined by the change in the reaction mechanism when the precursor interacts with the substrate or the cerium oxide surface. During the first growth stage, non-ALD side reactions promoted by the substrate affect the growth per cycle, the amount of carbon residue on the surface, and the oxidation degree of cerium oxide. On the contrary, the second growth stage is characterized by a constant growth per cycle in good agreement with the literature, low carbon residues, and almost fully oxidized cerium oxide films. This distinction between two growth regimes is not unique to the CeOx/SiO2 system but can be generalized to other metal oxide substrates. Furthermore, the film growth deviates from the ideal layer-by-layer mode, forming micrometric inhomogeneous and defective flakes that eventually coalesce for deposit thicknesses above 10 nm. The ALD-cerium oxide films present less order and a higher density of defects than films grown by physical vapor deposition techniques, likely affecting their reactivity in oxidizing and reducing conditions.}, language = {en} } @misc{FerbelVeronesiMentesetal., author = {Ferbel, Letizia and Veronesi, Stefano and Mentes, Tevfik Onur and Buß, Lars and Rossi, Antonio and Mishra, Neeraj and Coletti, Camilla and Flege, Jan Ingo and Locatelli, Andrea and Heun, Stefan}, title = {Rubidium intercalation in epitaxial monolayer graphene}, series = {Nanoscale}, volume = {17}, journal = {Nanoscale}, number = {19}, publisher = {Royal Society of Chemistry (RSC)}, address = {London}, issn = {2040-3364}, doi = {10.1039/D5NR00417A}, pages = {12465 -- 12472}, abstract = {Alkali metal intercalation of graphene layers has been of particular interest due to potential applications in electronics, energy storage, and catalysis. Rubidium (Rb) is one of the largest alkali metals and among the least investigated as an intercalant. Here, we report a systematic investigation, with a multi-technique approach, of the phase formation of Rb under epitaxial monolayer graphene on SiC(0001). We explore a wide phase space with two control parameters: the Rb density (i.e., deposition time) and sample temperature (i.e., room and low temperature). We reveal the emergence of (2 × 2) and [sqrt(3) x (sqrt3)] R30° structures formed by a single alkali metal layer intercalated between monolayer graphene and the interfacial C-rich reconstructed surface, also known as the buffer layer. Rb intercalation also results in strong n-type doping of the graphene layer. Upon progressively annealing to higher temperatures, we first reveal the diffusion of Rb atoms, which results in the enlargement of intercalated areas. As desorption sets in, intercalated regions progressively shrink and fragment. Eventually, at approximately 600 °C, the initial surface is retrieved, indicating the reversibility of the intercalation process.}, language = {en} } @misc{TschammerBussPożarowskaetal., author = {Tschammer, Rudi and Buß, Lars and Pożarowska, Emilia and Morales, Carlos and Senanayake, Sanjaya D. and Prieto, Mauricio J. and Tănase, Liviu C. and de Souza Caldas, Lucas and Tiwari, Aarti and Schmidt, Thomas and Ni{\~n}o, Miguel A. and Foerster, Michael and Falta, Jens and Flege, Jan Ingo}, title = {High-temperature growth of CeOx on Au(111) and behavior under reducing and oxidizing conditions}, series = {The journal of physical chemistry C}, volume = {129}, journal = {The journal of physical chemistry C}, number = {7}, publisher = {American Chemical Society (ACS)}, address = {Washington, DC}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.4c08072}, pages = {3583 -- 3594}, abstract = {Inverse oxide-metal model catalysts can show superior activity and selectivity compared with the traditional supported metal-oxide architecture, commonly attributed to the synergistic overlayer-support interaction. We have investigated the growth and redox properties of ceria nanoislands grown on Au(111) between 700 and 890 °C, which yields the CeO2-Au(111) model catalyst system. We have observed a distinct correlation between deposition temperature, structural order, and oxide composition through low-energy electron microscopy, low-energy electron diffraction, intensity-voltage curves, and X-ray absorption spectroscopy. Improved structural order and thermal stability of the oxide have been achieved by increasing the oxygen chemical potential at the substrate surface using reactive oxygen (O/O2) instead of molecular O2 during growth. In situ characterization under reducing (H2) and oxidizing atmospheres (O2, CO2) indicates an irreversible loss of structural order and redox activity at high reduction temperatures, while moderate temperatures result in partial decomposition of the ceria nanoislands (Ce3+/Ce4+) to metallic cerium (Ce0). The weak interaction between Au(111) and CeOx would facilitate its reduction to the Ce0 metallic state, especially considering the comparatively strong interaction between Ce0 and Au0. Besides, the higher reactivity of atomic oxygen promotes a stronger interaction between the gold and oxide islands during the nucleation process, explaining the improved stability. Thus, we propose that by driving the nucleation and growth of the ceria/Au system in a highly oxidizing regime, novel chemical properties can be obtained.}, language = {en} } @misc{RichterRachowIsraeletal., author = {Richter, Jana and Rachow, Fabian and Israel, Johannes and Roth, Norbert and Charlafti, Evgenia and G{\"u}nther, Vivien and Flege, Jan Ingo and Mauß, Fabian}, title = {Reaction Mechanism Development for Methane Steam Reforming on a Ni/Al2O3 Catalyst}, series = {Catalysts}, volume = {13}, journal = {Catalysts}, number = {5}, issn = {2073-4344}, doi = {10.3390/catal13050884}, pages = {23}, abstract = {In this work, a reliable kinetic reaction mechanism was revised to accurately reproduce the detailed reaction paths of steam reforming of methane over a Ni/Al2O3 catalyst. A steady-state fixed-bed reactor experiment and a 1D reactor catalyst model were utilized for this task. The distinctive feature of this experiment is the possibility to measure the axially resolved temperature profile of the catalyst bed, which makes the reaction kinetics inside the reactor visible. This allows for understanding the actual influence of the reaction kinetics on the system; while pure gas concentration measurements at the catalytic reactor outlet show near-equilibrium conditions, the inhere presented temperature profile shows that it is insufficient to base a reaction mechanism development on close equilibrium data. The new experimental data allow for achieving much higher quality in the modeling efforts. Additionally, by carefully controlling the available active surface via dilution in the experiment, it was possible to slow down the catalyst conversion rate, which helped during the adjustment of the reaction kinetics. To assess the accuracy of the revised mechanism, a monolith experiment from the literature was simulated. The results show that the fitted reaction mechanism was able to accurately predict the experimental outcomes for various inlet mass flows, temperatures, and steam-to-carbon ratios.}, language = {en} } @misc{BussSulaimanSanchezBarquillaetal., author = {Buß, Lars and Sulaiman, Cathy and S{\´a}nchez-Barquilla, Raquel and Cojocariu, Iulia and Szpytma, Marcin and Mente{\c{s}}, Tevfik Onur and Locatelli, Andrea and Falta, Jens and Flege, Jan Ingo}, title = {Rise and fall of 1T-TaS₂ : epitaxial growth of monolayer TaS₂ on Au(111)}, series = {Physical review materials}, volume = {9}, journal = {Physical review materials}, number = {7}, publisher = {American Physical Society (APS)}, address = {College Park, MD}, issn = {2475-9953}, doi = {10.1103/1bxg-yvw2}, pages = {1 -- 9}, abstract = {Monolayer tantalum disulfide epitaxially grown on Au(111) is studied in real time during molecular beam epitaxy using low-energy electron microscopy and microdiffraction. Complementary x-ray photoelectron emission microscopy provides insight into the chemical and electronic structure of the grown layers. Our study reveals a previously unreported growth mechanism where the formation of 2⁢H-TaS2 proceeds via a transient 1⁢T-TaS2 phase. The 1⁢T-TaS2 phase exhibits a significantly higher growth rate than the 2⁢H-TaS2 phase, with growth proceeding mainly in the 1T phase. By comparison with TaSe2 on Au(111), we find that this growth mechanism is common to other Ta-based transition-metal dichalcogenides on Au(111). Furthermore, we find spectroscopic evidence for the presence of charge-density-wave order in 1⁢T-TaS2 on Au(111). These findings provide perspectives on the growth dynamics and phase control of TaS2, opening up avenues for tailoring its electronic properties through substrate interaction and phase engineering.}, language = {en} } @misc{MoralesTschammerPożarowskaetal., author = {Morales, Carlos and Tschammer, Rudi and Pożarowska, Emilia and Kosto, Julia and Villar-Garcia, Ignacio J. and P{\´e}rez-Dieste, Virginia and Favaro, Marco and Starr, David E. and Kapuścik, Paulina and Mazur, Michał and Wojcieszak, Damian and Domaradzki, Jarosław and Alvarado, Carlos and Wenger, Christian and Henkel, Karsten and Flege, Jan Ingo}, title = {Hydrogen sensing via heterolytic H₂ activation at room temperature by atomic layer deposited ceria}, series = {ChemSusChem : chemistry, sustainability, energy, materials}, volume = {18}, journal = {ChemSusChem : chemistry, sustainability, energy, materials}, number = {13}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1864-5631}, doi = {10.1002/cssc.202402342}, pages = {1 -- 13}, abstract = {Ultrathin atomic layer deposited ceria films (\<20 nm) are capable of H2 heterolytic activation at room temperature, undergoing a significant reduction regardless of the absolute pressure, as measured under in-situ conditions by near ambient pressure X-ray photoelectron spectroscopy. ALD-ceria can gradually reduce as a function of H2 concentration under H2/O2 environments, especially for diluted mixtures below 10 \%. At room temperature, this reduction is limited to the surface region, where the hydroxylation of the ceria surface induces a charge transfer towards the ceria matrix, reducing Ce4+ cations to Ce3+. Thus, ALD-ceria replicates the expected sensing mechanism of metal oxides at low temperatures without using any noble metal decorating the oxide surface to enhance H2 dissociation. The intrinsic defects of the ALD deposit seem to play a crucial role since the post-annealing process capable of healing these defects leads to decreased film reactivity. The sensing behavior was successfully demonstrated in sensor test structures by resistance changes towards low concentrations of H2 at low operating temperatures without using noble metals. These promising results call for combining ALD-ceria with more conductive metal oxides, taking advantage of the charge transfer at the interface and thus modifying the depletion layer formed at the heterojunction.}, language = {en} } @misc{BraudBussMerteetal., author = {Braud, Nicolas and Buß, Lars and Merte, Lindsay Richard and Wallander, Harald and Krisponeit, Jon-Olaf and Schmidt, Thomas and Lundgren, Edvin and Flege, Jan Ingo and Falta, Jens}, title = {Growth and oxidation of ultra-thin Pt-Sn layers on Pt(111) by molecular and atomic oxygen}, series = {Ultramicroscopy}, volume = {278}, journal = {Ultramicroscopy}, publisher = {Elsevier BV}, address = {Amsterdam}, issn = {0304-3991}, doi = {10.1016/j.ultramic.2025.114243}, pages = {1 -- 11}, abstract = {The preparation of ultra-thin PtSn-alloyed layers by molecular beam epitaxy was studied using low-energy electron microscopy (LEEM) and micro-diffraction (-LEED). Deposition at a sample temperature of 435 °C initially results in the formation of a PtSn/Pt(111) layer showing a (2 × 2) reconstruction. With continued Sn deposition, a PtSn/Pt(111) layer develops, showing a ()R30° reconstruction. An ultra-thin tin oxide was formed from the (2 × 2) surface by exposure to molecular oxygen at temperatures of 500 °C and 590 °C, respectively. LEED shows the evolution of a new surface structure, which could be identified as an incommensurate rectangular reconstruction with lattice parameters of a = (6.4 ± 0.1) {\AA} and b = (8.6 ± 0.1) {\AA} present in three domains rotated by 120° with respect to each other. This structure can be related to the zigzag reconstructions found for similar ultra-thin oxide systems. Contrarily, the ()R30° structure showed no oxide formation even after extensive exposure to molecular oxygen. The usage of atomic oxygen, however, allows for oxidation of this surface and the growth of thicker oxides on both types of overlayers. At 500 °C this process is accompanied by substantial roughening of the surface.}, language = {en} } @misc{FrankenRachowCharlaftietal., author = {Franken, Tim and Rachow, Fabian and Charlafti, Evgenia and Flege, Jan Ingo and Jenssen, Martin and Verma, Rakhi and G{\"u}nther, Vivien and Mauss, Fabian}, title = {Numerical investigation of oxy-methane combustion for stationary engines}, series = {40th International Symposium on Combustion}, journal = {40th International Symposium on Combustion}, abstract = {This work presents a numerical investigation of turbulent oxyfuel combustion of methane in a gas engine with passive pre-chamber. The experimental data of a motored operating point at 1600 rpm and natural gas fired operating point at 2450 rpm, 6 bar IMEP and λ=1.5 are provided by TU Freiberg to validate the simulation model. The performance of the detailed chemistry model of Shrestha et al. predicting laminar burning velocity of premixed methane-oxygen flames is evaluated using the experiments of Mouze-Mornettas et al. The detailed chemistry model predicts the laminar flame speed within an accuracy range of ±10\% for elevated pressure, temperature, and different equivalence ratios. For predicting the turbulent combustion in the gas engine, a three-dimensional (3D) Large Eddy Simulation (LES) with G Equation model and laminar flame speed look-up tables is used. The chemistry in the unburnt and burnt gas is solved using a constant volume detailed chemistry solver. The 3D LES model shows a good match of the motored and natural gas fired in-cylinder pressure profile. Subsequently the fuel is switched to methane and oxygen is used as oxidizer. The 3D LES results show an increase of maximum cylinder pressure up to 100 bar for λ=1.5, and the turbulent flame regime is shifted towards high Damk{\"o}hler numbers compared to combustion with air. Diluting the cylinder gas with 50 mole-\% CO2 or 65 mole-\% H2O shows a significant reduction of peak cylinder pressure, and lower Damk{\"o}hler and higher Karlovitz numbers compared to methane-oxygen combustion.}, language = {en} } @misc{KalraAlvaradoChavarinNitschetal., author = {Kalra, Amanpreet and Alvarado Chavarin, Carlos and Nitsch, Paul-Gregor and Tschammer, Rudi and Flege, Jan Ingo and Ratzke, Markus and Zoellner, Marvin Hartwig and Schubert, Markus Andreas and Wenger, Christian and Fischer, Inga Anita}, title = {Deposition of CeOₓ/SnOₓ-based thin films via RF magnetron sputtering for resistive gas sensing applications}, series = {Physica B, Condensed matter}, volume = {723}, journal = {Physica B, Condensed matter}, publisher = {Elsevier BV}, address = {Amsterdam}, issn = {0921-4526}, doi = {10.1016/j.physb.2025.418098}, pages = {1 -- 7}, abstract = {Cerium oxide-tin oxide (CeOx/SnOx) thin films with varying Sn content were deposited using RF magnetron sputtering and investigated for hydrogen sensing applications. Structural, compositional, and morphological properties were characterized using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), transmission electron microscopy (TEM), and energy-dispersive X-ray spectroscopy (EDX). Gas sensing measurements showed effective hydrogen detection at room temperature, with the sensitivity strongly influenced by Sn content and oxygen vacancy concentration. Higher Sn concentration enhanced the sensing response, which was correlated with microstructural features obtained from AFM and EDX, as well as with the presence of Ce3+ and Ce4+ oxidation states identified by XPS. This study highlights the potential of CeOx/SnOx thin films for possible back-end-of-line integration and provides proof-of-principle for room-temperature hydrogen sensing.}, language = {en} } @misc{WeichbrodtDomaradzkiObstarczyketal., author = {Weichbrodt, Wiktoria and Domaradzki, Jaroslaw and Obstarczyk, Agata and Kot, Malgorzata and Flege, Jan Ingo and Mazur, Michal}, title = {Influence of thermal modification on the gasochromic properties of WO₃ thin films fabricated by electron beam evaporation}, series = {Applied optics}, volume = {65}, journal = {Applied optics}, number = {5}, publisher = {Optica Publishing Group}, address = {Washington, DC}, issn = {1559-128X}, doi = {10.1364/AO.574918}, pages = {A58 -- A67}, abstract = {This paper describes the effect of post-deposition annealing on the structural and gasochromic properties of WO3 thin films deposited by electron beam evaporation and additionally decorated with a Pd catalyst layer of varying thickness. The WO3 layers were annealed at 800°C, which led to a phase transition from an amorphous to a monoclinic crystal structure, accompanied by an increase in surface roughness from 1.3 to 66 nm and the formation of a discontinuous island-like morphology with grain sizes up to 3 µm. The structural changes had a significant effect on the optical response of the layers to hydrogen. For the annealed samples, the absolute change in light transmission reached 20.2-20.9\% for the 1.5 nm thick Pd catalyst and 7.7-9.2\% for the 5 nm thick Pd catalyst at a wavelength of 850 nm. The corresponding optical response was 184-186\% for the thin Pd layer and 353-396\% for the thick Pd layer, depending on the hydrogen concentration (25-1000 ppm). The response time was reduced from 10 min at 25 ppm to < 4 min at 1000 ppm, while the recovery time to the original state in air remained below 66 s under all conditions. XPS studies confirmed the reduction of W6+ to W5+ under the influence of hydrogen and reversible transition PdO - Pd, which correlates with the observed optical changes. The results show that annealing increases crystallinity and modifies porosity, which, in combination with the Pd catalyst directly affects the kinetics and magnitude of the gasochromic response.}, language = {en} } @misc{Gawlińska−NęcekDąbczyńskiNuckowskietal., author = {Gawlińska-Nęcek, Katarzyna and Dąbczyński, Paweł and Nuckowski, Paweł and Starowicz, Zbigniew and Kot, Małgorzata and Panek, Piotr and Flege, Jan Ingo}, title = {Crystallographic changes mediated by copper migration from hole transporting layer into CsPbBr₃ perovskite}, series = {The journal of physical chemistry C}, volume = {129}, journal = {The journal of physical chemistry C}, number = {43}, publisher = {American Chemical Society (ACS)}, address = {Washington, DC}, issn = {1932-7447}, doi = {10.1021/acs.jpcc.5c06144}, pages = {19410 -- 19420}, abstract = {Copper oxides, due to their low cost and high ambient stability, are promising candidates for use as a hole-transporting layer (HTL) in perovskite solar cells. However, it has been found that they can be very unstable in contact with organic-inorganic FAPbI3 perovskite, causing mutual chemical reactions and changing a photoactive to a nonphotoactive perovskite phase. To verify if the copper migration and the occurrence of chemical reactions are a matter of contact with a type of perovskite (organic-inorganic or fully inorganic) or the nature of copper oxides, in this work, the interface between cupric and cuprous oxides and a fully inorganic cesium lead bromide (CsPbBr3) perovskite is investigated. It is found that CsPbBr3 is not robust against copper ion migration from HTL, similarly to organic-inorganic FAPbI3; however, contrary to the previous results, they do not cause chemical reactions. Instead, crystallographic lattice shrinkage of the CsPbBr3 occurred along with the substitution of Pb2+ by copper ions. The work explains the mechanism of this phenomenon and confirms the unreliability of copper(I) oxide and copper(II) oxide as HTLs in p-i-n perovskite solar cells based on both organic-inorganic and fully inorganic lead halide perovskites.}, language = {en} } @misc{PożarowskaPleinesPrietoetal., author = {Pożarowska, Emilia and Pleines, Linus and Prieto, Mauricio J. and Tănase, Liviu C. and de Souza Caldas, Lucas and Tiwari, Aarti and Schmidt, Thomas and Falta, Jens and Morales, Carlos and Flege, Jan Ingo}, title = {The relationship between Sm alloying and structure sensitivity of ceria(111)- and (100)-oriented nanoislands on Cu(111)}, series = {Physical chemistry, chemical physics}, volume = {27}, journal = {Physical chemistry, chemical physics}, number = {29}, publisher = {Royal Society of Chemistry (RSC)}, address = {Cambridge}, issn = {1463-9076}, doi = {10.1039/D5CP01171J}, pages = {15691 -- 15703}, abstract = {We have investigated the complex dynamics of samarium deposition on ceria islands of different orientations, namely (111) and (100), grown side by side on a Cu(111) single-crystal substrate, followed by post-oxidation and annealing under ultra-high vacuum conditions. Only the (100)-oriented ceria islands undergo substantial initial reduction upon samarium deposition at 740 K via a pathway similar to the strong Ce-ceria interfacial interaction, while the (111)-oriented islands remain in the Ce4+ oxidation state. This remarkable structure sensitivity is explained by the different energies required for oxygen vacancy formation for both oxide orientations. Subsequent mild re-oxidation with O2 results in the complete recovery of the Ce4+ oxidation state in the (100)-oriented islands, indicating the complete healing of oxygen vacancies. In contrast, extended annealing at moderate temperatures likely induces persistent samarium incorporation into the cerium oxide matrix. Our results provide new insights into the complex structure-activity relationships in mixed rare-earth metal oxide systems and have promising implications for optimizing catalytic reactions over such compounds in reducing environments.}, language = {en} } @misc{AngrickHenriksenEdossaetal., author = {Angrick, Christian and Henriksen, Annika and Edossa, Nicole and Reimann, Andre and Ewert, Moritz and Buß, Lars and Falta, Jens and Flege, Jan Ingo and Donath, Markus}, title = {Transition metal dichalcogenide surfaces as scattering targets in spin-polarization detectors : a case study of MoS₂}, series = {Physical review B}, volume = {112}, journal = {Physical review B}, number = {23}, publisher = {American Physical Society (APS)}, address = {College Park, Maryland}, issn = {2469-9950}, doi = {10.1103/fln2-pf6n}, pages = {1 -- 11}, abstract = {The suitability of transition metal dichalcogenides (TMDCs) for the use as scattering targets in electron spin-polarization detectors is put to a paradigmatic test: a case study of MoS₂ is performed. Therefore, the electron reflectivity, the Sherman function, and the figure of merit are measured for the following samples: a single layer of MoS₂ on Au(111) and cleaved MoS₂ single-crystal surfaces. MoS₂ offers promising features for the use in spin-polarization detection: working points with a reversed sign of the Sherman function and a long-term target stability. To overcome the low figure of merit of MoS₂, the closely-related 2D material WS₂ with higher spin-orbit interaction is proposed, which may resemble the promising features with higher Sherman function. This study demonstrates the potential suitability of 2D materials such as TMDCs as scattering targets in spin-polarization detectors.}, language = {en} } @misc{VermaGuentherCharlaftietal., author = {Verma, Rakhi and G{\"u}nther, Vivien and Charlafti, Evgenia and Rachow, Fabian and Giri, Binod Raj and Hemaizia, Abdelkader and Th{\´e}venin, Dominique and Flege, Jan Ingo and Mauss, Fabian}, title = {Development of detailed surface reaction mechanism for methanation process based on experiments}, series = {Proceedings in applied mathematics and mechanics : PAMM}, volume = {26}, journal = {Proceedings in applied mathematics and mechanics : PAMM}, number = {1}, publisher = {Wiley}, address = {Weinheim}, issn = {1617-7061}, doi = {10.1002/pamm.70061}, pages = {1 -- 6}, abstract = {The pressure to reduce greenhouse gas emissions is growing, which demands new and innovative technologies to produce mobile as well as stationary energy. The methanation offers a pathway to reduce greenhouse gas emissions by directly converting to . This also plays a crucial role in "power-to-gas" (P2G) technologies by providing an approach to store excess renewable energy in the form of methane in an existing natural gas infrastructure. However, methanation is a complex process due to its exothermic nature, interaction of the gas species with the catalyst, and possible catalyst degradation. Therefore, a deeper understanding is required for the methanation reaction, its different reaction pathways, and side reactions. In this work, we aim to understand the direct production of synthetic natural gas from and in a Sabatier process with the help of experiments over a Ni/ catalyst. A detailed surface reaction mechanism is developed to extend the study numerically by validating the simulation results with the experimental data. A one-dimensional model, LOGEcat, based on a single-channel catalyst model, is used for kinetic modeling. Experiments as well as simulations have been performed at various conditions, such as temperature variation and dilution to the inlet composition. We have successfully captured the experimental trends using the kinetic model developed for the conditions considered for the analysis.}, language = {en} } @misc{MoralesTschammerGuttmannetal., author = {Morales, Carlos and Tschammer, Rudi and Guttmann, Dominic and Chavarin, Carlos Alvarado and Ruffert, Christine and Henkel, Karsten and Wenger, Christian and Flege, Jan Ingo}, title = {Bottom-up strategy to develop ultrathin active layers by atomic layer deposition for room temperature hydrogen sensors compatible with CMOS technology}, series = {MikroSystemTechnik Kongress 2025 : Mikroelektronik, Mikrosystemtechnik und ihre Anwendungen - Nachhaltigkeit und Technologiesouver{\"a}nit{\"a}t : proceedings : 27.-29. Oktober 2025, Duisburg}, journal = {MikroSystemTechnik Kongress 2025 : Mikroelektronik, Mikrosystemtechnik und ihre Anwendungen - Nachhaltigkeit und Technologiesouver{\"a}nit{\"a}t : proceedings : 27.-29. Oktober 2025, Duisburg}, publisher = {VDE VERLAG GmbH}, address = {Berlin}, isbn = {978-3-8007-6614-7}, pages = {71ff.}, language = {en} } @misc{KaoScheweAkhtaretal., author = {Kao, Ming-Chao and Schewe, Lukas Paul and Akhtar, Arub and Vlad, Alina and Keller, Thomas F. and Henkel, Karsten and Anooz, Saud Bin and Popp, Andreas and Galazka, Zbigniew and Flege, Jan Ingo and Stierle, Andreas and Vonk, Vedran}, title = {Surface termination of β-Ga₂O₃(100) as-cleaved single crystals}, series = {Applied physics letters}, volume = {128}, journal = {Applied physics letters}, number = {7}, publisher = {AIP Publishing}, address = {Melville, NY}, issn = {0003-6951}, doi = {10.1063/5.0309937}, pages = {1 -- 5}, abstract = {The surface of β-Ga₂O₃ single crystals cleaved along their (100) plane is investigated using surface x-ray diffraction and atomic force microscopy. The results show the surface to consist of a single, so-called B-termination, which means that the crystal cleaves at planes formed by edge-sharing oxygen octahedra, thereby breaking the longest and weakest Ga-O bonds. Refinement of the atomic positions results in small displacements from the bulk structure, at most approximately 0.01 {\AA}. Atomic force microscopy suggests that relatively large terraces form together with steps of half the a-axis length of approximately 0.6 nm, which means that terraces have the same atomic termination, related by the crystal symmetry. These results are important as a fundamental property of β-Ga₂O₃ when processed or used in various semiconductor applications.}, language = {en} } @misc{KapuścikDomaradzkiObstarczyketal., author = {Kapuścik, Paulina and Domaradzki, Jarosław and Obstarczyk, Agata and Kot, Małgorzata and Flege, Jan Ingo and Keel, Emma and Gibson, Des and Wojcieszak, Damian}, title = {Correlation between electron beam evaporation conditions and sensor response of cerium oxide coatings}, series = {International journal of hydrogen energy}, volume = {220}, journal = {International journal of hydrogen energy}, publisher = {Elsevier BV}, address = {Amsterdam}, issn = {0360-3199}, doi = {10.1016/j.ijhydene.2026.154101}, abstract = {Cerium oxide thin films were prepared by electron beam evaporation (EBE) under three deposition conditions: standard process, substrate heating at 200 °C, and ion beam assisted deposition (IBAD). The high optical transparency of the PVD-prepared coatings enables integration with transparent microelectronic devices, an aspect seldom explored in ceria-based gas sensors. Raman and optical analyses revealed various levels of oxygen vacancy-related defects in all films. Gas sensing measurements of the Pd/CeOx structures were correlated with their structural and electronic characteristics, including changes in Ce4+/Ce3+ ratios and band alignment during exposure to reducing gases, providing insight into the redox-driven sensing mechanism. All structures exhibit high ethanol sensitivity, while the highest response achieved for the films deposited with substrate heating and IBAD is consistent with their larger defect density and modified morphology. These findings demonstrate that tailoring EBE conditions provides an effective route to optimize CeOx thin films for improved gas sensing performance.}, language = {en} }