@article{60565, author = {{Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{10}}, publisher = {{American Physical Society (APS)}}, title = {{{Microscopic origin of gray tracks in KTiOPO4}}}, doi = {{10.1103/physrevb.111.104103}}, volume = {{111}}, year = {{2025}}, } @article{60580, abstract = {{AbstractAlInP (001) is widely utilized as a window layer in optoelectronic devices, including world‐record III‐V multi‐junction solar cells and photoelectrochemical (PEC) cells. The chemical and electronic properties of AlInP (001) depend on its surface reconstruction, which impacts its interaction with electrolytes in PEC applications and passivation layers. This study investigates AlInP (001) surface reconstructions using density functional theory and experimental methods. Phosphorus‐rich (P‐rich) and indium‐rich (In‐rich) AlInP surfaces are prepared with in situ monitoring of the process by reflection anisotropy (RA) spectroscopy and confirmed by low‐energy electron diffraction and photoemission spectroscopy. The experimental RA spectra closely match the theoretical predictions obtained by solving the Bethe–Salpeter equation. It is shown that missing hydrogen on P‐rich surfaces and formation of In–In 1D atomic chains on In‐rich surfaces introduce mid‐gap surface states that pin the Fermi level and induce band bending. Time‐resolved two‐photon photoemission measurements reveal ultrafast near‐surface electron dynamics for both P‐rich and In‐rich surfaces, demonstrating photoexcited electrons reaching the surface conduction band minimum and relaxing to mid‐gap surface states on about hundreds of fs. This work provides the most extensive AlInP surface analysis to date, allowing for more targeted surface and interface engineering, which is crucial for the optimization and design of III‐V heterostructures.}}, author = {{Zare Pour, Mohammad Amin and Shekarabi, Sahar and Ruiz Alvarado, Isaac Azahel and Diederich, Jonathan and Gao, Yuyings and Paszuk, Agnieszka and Moritz, Dominik C. and Jaegermann, Wolfram and Friedrich, Dennis and van de Krol, Roel and Schmidt, Wolf Gero and Hannappel, Thomas}}, issn = {{1616-301X}}, journal = {{Advanced Functional Materials}}, publisher = {{Wiley}}, title = {{{Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction}}}, doi = {{10.1002/adfm.202423702}}, year = {{2025}}, } @article{58642, abstract = {{We present a cost-effective self-assembly method to fabricate low-density dimer NPs in an NPoM architecture, using the M13 phage as a spacer layer. This will enable the development of dynamic plasmonic devices and advanced sensing applications.}}, author = {{Devaraj, Vasanthan and Ruiz Alvarado, Isaac Azahel and Lee, Jong-Min and Oh, Jin-Woo and Gerstmann, Uwe and Schmidt, Wolf Gero and Zentgraf, Thomas}}, issn = {{2055-6756}}, journal = {{Nanoscale Horizons}}, pages = {{537--548}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror}}}, doi = {{10.1039/d4nh00546e}}, volume = {{10}}, year = {{2025}}, } @article{61351, abstract = {{AbstractThe interaction of water molecules with semiconductor surfaces is relevant to various optoelectronic phenomena and physicochemical processes. Despite advances in fundamental understanding of water‐exposed surfaces, the detailed time‐ and energy‐resolved behavior of excited electrons remains largely unexplored. Here, the effects of water exposure on the near‐surface electron dynamics of phosphorus‐terminated p(2×2)/c(4×2)‐reconstructed indium phosphide (100) (P‐rich InP) are studied experimentally and matched to theoretical calculations. The P‐rich InP surface, consisting of H‐passivated P‐dimers, serves as a model for other P‐containing III‐V semiconductors such as gallium phosphide (GaP) or aluminum indium phosphide (AlInP). Electron dynamics near the surface are probed with femtosecond resolution using time‐resolved two‐photon photoemission (tr‐2PPE), a pump‐probe spectroscopic technique. Pulsed water exposure preserves electronic states and significantly increases lifetimes at the conduction band minimum (CBM). Density‐functional theory (DFT) calculations attribute these findings to suppression of surface vibrational modes in the top P‐layer by water exposure, reducing electronic transition probabilities of near‐band‐gap surface states. The results suggest that many near‐surface state lifetimes reported in ultra‐high vacuum may change significantly upon electrolyte exposure. These states may thus contribute more strongly to surface reactions than traditionally assumed. Demonstrating this effect for the technologically relevant P‐rich InP surface opens new opportunities in this underexplored area of surface electrochemistry.}}, author = {{Diederich, Jonathan and Paszuk, Agnieszka and Ruiz Alvarado, Isaac Azahel and Krenz, Marvin and Zare Pour, Mohammad Amin and Babu, Diwakar Suresh and Velazquez Rojas, Jennifer and Höhn, Christian and Gao, Yuying and Schwarzburg, Klaus and Ostheimer, David and Eichberger, Rainer and Schmidt, Wolf Gero and Hannappel, Thomas and de Krol, Roel van and Friedrich, Dennis}}, issn = {{2196-7350}}, journal = {{Advanced Materials Interfaces}}, number = {{16}}, publisher = {{Wiley}}, title = {{{Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface}}}, doi = {{10.1002/admi.202500463}}, volume = {{12}}, year = {{2025}}, } @article{61356, abstract = {{First-principles calculations reveal how topological defects in semiconducting carbon nanotubes trap triplet excitons and enable single-photon emission at telecom wavelengths, offering new insights into their potential for photonic devices.}}, author = {{Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{2040-3364}}, journal = {{Nanoscale}}, number = {{11}}, pages = {{6884--6891}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters}}}, doi = {{10.1039/d4nr03904a}}, volume = {{17}}, year = {{2025}}, } @article{60568, author = {{Bocchini, Adriana and Kollmann, S. and Gerstmann, Uwe and Schmidt, Wolf Gero and Grundmeier, Guido}}, issn = {{0039-6028}}, journal = {{Surface Science}}, publisher = {{Elsevier BV}}, title = {{{Phosphonic acid adsorption on α-Bi2O3 surfaces}}}, doi = {{10.1016/j.susc.2025.122776}}, volume = {{760}}, year = {{2025}}, } @article{61353, abstract = {{Abstract Muonic hydrogen is an exotic atom where a muon instead of an electron is bound to a proton. The comparably high mass of the muon (≈ 207 · me ) has two important effects, (i) the reduced mass of the system becomes more important, and (ii) the muon is localized much closer to the nucleus. Thus, muonic hydrogen is not only excellently suitable for evaluating highly precise quantum electrodynamic (QED) calculations, but may also be used for assessing new approaches including finite nuclear size (FNS) effects to evaluate the proton structure and improve calculation schemes for the hyperfine splittings of many-particle systems, as e.g. to be implemented in density functional theory (DFT) software packages. Here, starting from Dirac’s equation we calculate the relativistic hyperfine splitting of the ground state and several excited states of muonic hydrogen analytically for different charge and magnetization models. The FNS related hyperfine shifts are compared with the differences between QED calculations and experimental measurements. This comparison also allows to unravel the role of the reduced mass, which is on one hand crucial in case of muonic atoms, but on the other hand is by no means well defined in relativistic quantum mechanics.}}, author = {{Franzke, Katharina L. and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{1742-6588}}, journal = {{Journal of Physics: Conference Series}}, number = {{1}}, publisher = {{IOP Publishing}}, title = {{{Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen}}}, doi = {{10.1088/1742-6596/3027/1/012001}}, volume = {{3027}}, year = {{2025}}, } @inproceedings{61352, author = {{Devaraj, Vasanthan and Ruiz Alvarado, Isaac Azahel and Lee, Jongmin and Oh, Jin-Woo and Gerstmann, Uwe and Schmidt, Wolf Gero and Zentgraf, Thomas}}, booktitle = {{2025 Conference on Lasers and Electro-Optics Europe & European Quantum Electronics Conference (CLEO/Europe-EQEC)}}, publisher = {{IEEE}}, title = {{{Dynamic and Reversible Plasmonic Nanogaps From Isolated Dimer Nanoparticles via Self-Assembly}}}, doi = {{10.1109/cleo/europe-eqec65582.2025.11109762}}, year = {{2025}}, } @article{62926, abstract = {{Abstract Negatively charged boron vacancies () in hexagonal boron nitride (hBN) are emerging as promising solid‐state spin qubits due to their optical accessibility, structural simplicity, and compatibility with photonic platforms. However, quantifying the density of such defects in thin hBN flakes has remained elusive, limiting progress in device integration and reproducibility. Here, an all‐optical method is presented to quantify defect density in hBN by correlating Raman and photoluminescence (PL) signatures with irradiation fluence. Two defect‐induced Raman modes, D1 and D2, are identified and assigned them to vibrational modes of using polarization‐resolved Raman measurements and density functional theory (DFT) calculations. By adapting a numerical model originally developed for graphene, an empirical relationship linking Raman (D1, E 2g ) and PL intensities is established to absolute defect densities. This method is universally applicable across various irradiation types and uniquely suited for thin flakes, where conventional techniques fail. The approach enables accurate, direct, and non‐destructive quantification of spin defect densities down to 10 15  defects/cm 3 , offering a powerful tool for optimizing and benchmarking hBN for quantum optical applications. }}, author = {{Patra, Atanu and Konrad, Paul and Sperlich, Andreas and Biktagirov, Timur and Schmidt, Wolf Gero and Spencer, Lesley and Aharonovich, Igor and Höfling, Sven and Dyakonov, Vladimir}}, issn = {{1616-301X}}, journal = {{Advanced Functional Materials}}, publisher = {{Wiley}}, title = {{{Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis}}}, doi = {{10.1002/adfm.202517851}}, year = {{2025}}, } @article{60566, author = {{Bocchini, Adriana and Rüsing, Michael and Bollmers, Laura and Lengeling, Sebastian and Mues, Philipp and Padberg, Laura and Gerstmann, Uwe and Silberhorn, Christine and Eigner, Christof and Schmidt, Wolf Gero}}, issn = {{2475-9953}}, journal = {{Physical Review Materials}}, number = {{7}}, publisher = {{American Physical Society (APS)}}, title = {{{Mg dopants in lithium niobate: Defect models and impact on domain inversion}}}, doi = {{10.1103/5wz1-bjyr}}, volume = {{9}}, year = {{2025}}, } @article{61357, author = {{Krenz, Marvin and Sanna, Simone and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, number = {{41}}, pages = {{17774--17778}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells}}}, doi = {{10.1021/acs.jpcc.4c05446}}, volume = {{128}}, year = {{2024}}, } @article{61359, abstract = {{AbstractThe current efficiency records for generating green hydrogen via solar water splitting are held by indium phosphide (InP)‐based photo‐absorbers, protected by TiO2 layers grown through atomic layer deposition (ALD). InP is also a leading material for photonic integrated circuits and computing, where ultrafast near‐surface behavior is key. A previous study described electronic pathways at the phosphorus‐rich (P‐rich) surface of p‐doped InP(100) using time‐resolved two‐photon photoemission (tr‐2PPE) spectroscopy. Here, the intricate electron pathways of the P‐rich InP surface modified with ALD‐deposited TiO2 are explored. Photoexcited bulk InP electrons migrate through a bulk‐to‐surface transition cluster of states and surface states and inject into the TiO2 conduction band (CB). Energy levels and occupation dynamics of CB states in P‐rich InP and TiO2 adlayers are observed, with discrete states preserved up to 10 nm TiO2 deposition. Thermalization lifetimes of excited electrons > 0.8 eV above the InP conduction band minimum (CBM) are preserved for layer thicknesses up to 2.5 nm. Annealing at 300 °C to achieve crystalline TiO2 reconstructions destroys interfacial states, affecting charge transfer. These observations enable innovative engineering of the P‐rich InP/TiO2 heterointerface, opening new possibilities for studying hot‐carrier extraction, adsorbate effects, surface plasmons, and improving photovoltaic and PEC water‐splitting devices.}}, author = {{Diederich, Jonathan and Rojas, Jennifer Velazquez and Paszuk, Agnieszka and Pour, Mohammad Amin Zare and Höhn, Christian and Alvarado, Isaac Azahel Ruiz and Schwarzburg, Klaus and Ostheimer, David and Eichberger, Rainer and Schmidt, Wolf Gero and Hannappel, Thomas and van de Krol, Roel and Friedrich, Dennis}}, issn = {{1616-301X}}, journal = {{Advanced Functional Materials}}, number = {{49}}, publisher = {{Wiley}}, title = {{{Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface}}}, doi = {{10.1002/adfm.202409455}}, volume = {{34}}, year = {{2024}}, } @article{60581, abstract = {{Abstract The natural band alignments between indium phosphide and the main dioxides of titanium, i.e. rutile, anatase, and brookite as well as amorphous titania are calculated from the branch-point energies of the respective materials. Irrespective of the titania polymorph considered, type-I band alignment is predicted. This may change, however, in dependence on the microscopic interface structure: supercell calculations for amorphous titania grown on P-rich InP(001) surfaces result in a titania conduction band that nearly aligns with that of InP. Depending on the interface specifics, both type-I band and type-II band alignments are observed in the simulations. This agrees with recent experimental findings.}}, author = {{Ruiz Alvarado, Isaac Azahel and Dreßler, Christian and Schmidt, Wolf Gero}}, issn = {{0953-8984}}, journal = {{Journal of Physics: Condensed Matter}}, number = {{7}}, publisher = {{IOP Publishing}}, title = {{{Band alignment at InP/TiO2 interfaces from density-functional theory}}}, doi = {{10.1088/1361-648x/ad9725}}, volume = {{37}}, year = {{2024}}, } @article{54867, abstract = {{ Artificial leaves could be the breakthrough technology to overcome the limitations of storage and mobility through the synthesis of chemical fuels from sunlight, which will be an essential component of a sustainable future energy system. However, the realization of efficient solar‐driven artificial leaf structures requires integrated specialized materials such as semiconductor absorbers, catalysts, interfacial passivation, and contact layers. To date, no competitive system has emerged due to a lack of scientific understanding, knowledge‐based design rules, and scalable engineering strategies. Herein, competitive artificial leaf devices for water splitting, focusing on multiabsorber structures to achieve solar‐to‐hydrogen conversion efficiencies exceeding 15%, are discussed. A key challenge is integrating photovoltaic and electrochemical functionalities in a single device. Additionally, optimal electrocatalysts for intermittent operation at photocurrent densities of 10–20 mA cm−2 must be immobilized on the absorbers with specifically designed interfacial passivation and contact layers, so‐called buried junctions. This minimizes voltage and current losses and prevents corrosive side reactions. Key challenges include understanding elementary steps, identifying suitable materials, and developing synthesis and processing techniques for all integrated components. This is crucial for efficient, robust, and scalable devices. Herein, corresponding research efforts to produce green hydrogen with unassisted solar‐driven (photo‐)electrochemical devices are discussed and reported.}}, author = {{Hannappel, Thomas and Shekarabi, Sahar and Jaegermann, Wolfram and Runge, Erich and Hofmann, Jan Philipp and van de Krol, Roel and May, Matthias M. and Paszuk, Agnieszka and Hess, Franziska and Bergmann, Arno and Bund, Andreas and Cierpka, Christian and Dreßler, Christian and Dionigi, Fabio and Friedrich, Dennis and Favaro, Marco and Krischok, Stefan and Kurniawan, Mario and Lüdge, Kathy and Lei, Yong and Roldán Cuenya, Beatriz and Schaaf, Peter and Schmidt‐Grund, Rüdiger and Schmidt, Wolf Gero and Strasser, Peter and Unger, Eva and Vasquez Montoya, Manuel F. and Wang, Dong and Zhang, Hongbin}}, issn = {{2367-198X}}, journal = {{Solar RRL}}, number = {{11}}, publisher = {{Wiley}}, title = {{{Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective}}}, doi = {{10.1002/solr.202301047}}, volume = {{8}}, year = {{2024}}, } @article{54868, abstract = {{AbstractMost properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields influence the optoelectronic properties. In this study, the atomic‐scale electric field and charge density distribution of WSe2 bi‐ and trilayers are revealed using an emerging microscopy technique, differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM). For pristine material, a higher positive charge density located at the selenium atomic columns compared to the tungsten atomic columns is obtained and tentatively explained by a coherent scattering effect. Furthermore, the change in the electric field distribution induced by a missing selenium atomic column is investigated. A characteristic electric field distribution in the vicinity of the defect with locally reduced magnitudes compared to the pristine lattice is observed. This effect is accompanied by a considerable inward relaxation of the surrounding lattice, which according to first principles DFT calculation is fully compatible with a missing column of Se atoms. This shows that DPC imaging, as an electric field sensitive technique, provides additional and remarkable information to the otherwise only structural analysis obtained with conventional STEM imaging.}}, author = {{Groll, Maja and Bürger, Julius and Caltzidis, Ioannis and Jöns, Klaus D. and Schmidt, Wolf Gero and Gerstmann, Uwe and Lindner, Jörg K. N.}}, issn = {{1613-6810}}, journal = {{Small}}, publisher = {{Wiley}}, title = {{{DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging}}}, doi = {{10.1002/smll.202311635}}, year = {{2024}}, } @article{60582, abstract = {{AbstractThe current efficiency records for generating green hydrogen via solar water splitting are held by indium phosphide (InP)‐based photo‐absorbers, protected by TiO2 layers grown through atomic layer deposition (ALD). InP is also a leading material for photonic integrated circuits and computing, where ultrafast near‐surface behavior is key. A previous study described electronic pathways at the phosphorus‐rich (P‐rich) surface of p‐doped InP(100) using time‐resolved two‐photon photoemission (tr‐2PPE) spectroscopy. Here, the intricate electron pathways of the P‐rich InP surface modified with ALD‐deposited TiO2 are explored. Photoexcited bulk InP electrons migrate through a bulk‐to‐surface transition cluster of states and surface states and inject into the TiO2 conduction band (CB). Energy levels and occupation dynamics of CB states in P‐rich InP and TiO2 adlayers are observed, with discrete states preserved up to 10 nm TiO2 deposition. Thermalization lifetimes of excited electrons > 0.8 eV above the InP conduction band minimum (CBM) are preserved for layer thicknesses up to 2.5 nm. Annealing at 300 °C to achieve crystalline TiO2 reconstructions destroys interfacial states, affecting charge transfer. These observations enable innovative engineering of the P‐rich InP/TiO2 heterointerface, opening new possibilities for studying hot‐carrier extraction, adsorbate effects, surface plasmons, and improving photovoltaic and PEC water‐splitting devices.}}, author = {{Diederich, Jonathan and Rojas, Jennifer Velazquez and Paszuk, Agnieszka and Pour, Mohammad Amin Zare and Höhn, Christian and Ruiz Alvarado, Isaac Azahel and Schwarzburg, Klaus and Ostheimer, David and Eichberger, Rainer and Schmidt, Wolf Gero and Hannappel, Thomas and van de Krol, Roel and Friedrich, Dennis}}, issn = {{1616-301X}}, journal = {{Advanced Functional Materials}}, number = {{49}}, publisher = {{Wiley}}, title = {{{Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface}}}, doi = {{10.1002/adfm.202409455}}, volume = {{34}}, year = {{2024}}, } @article{54856, abstract = {{Abstract Theoretical spectroscopy based on double perturbation theory is typically challenged by systems with large orbital hyperfine splitting. Therefore, we here derive a rigorous, non-perturbative scheme starting from Dirac’s equation which allows to calculate the contribution of the orbital HFI for complex structures including heavy atoms with strong spin-orbit coupling (SOC). Using the PAW formalism, the method has been implemented in the software package Quantum ESPRESSO. We show that the ‘orbital part’ actually scales with SOC strength if orbital quenching is hindered by low local symmetry, i.e. in case of dimers or atoms at surfaces. This holds true in particular when the unpaired electron is localized in quasi-atomic p-like orbitals. Here, the orbital part is by far not negligible, but becomes dominant by surpassing the dipolar contribution by a factor of five.}}, author = {{Franzke, Katharina and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{1742-6588}}, journal = {{Journal of Physics: Conference Series}}, number = {{1}}, publisher = {{IOP Publishing}}, title = {{{Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures}}}, doi = {{10.1088/1742-6596/2701/1/012094}}, volume = {{2701}}, year = {{2024}}, } @article{54866, author = {{Diederich, Jonathan and Velasquez Rojas, Jennifer and Zare Pour, Mohammad Amin and Ruiz Alvarado, Isaac Azahel and Paszuk, Agnieszka and Sciotto, Rachele and Höhn, Christian and Schwarzburg, Klaus and Ostheimer, David and Eichberger, Rainer and Schmidt, Wolf Gero and Hannappel, Thomas and van de Krol, Roel and Friedrich, Dennis}}, issn = {{0002-7863}}, journal = {{Journal of the American Chemical Society}}, number = {{13}}, pages = {{8949--8960}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study}}}, doi = {{10.1021/jacs.3c12487}}, volume = {{146}}, year = {{2024}}, } @article{54855, abstract = {{Density-functional theory calculations on P-rich InP(001):H surfaces are presented. Depending on temperature, pressure and substrate doping, hydrogen desorption or adsorption will occur and influence the surface electronic properties. For p-doped samples, the charge transition levels of the P dangling bond defects resulting from H desorption will lead to Fermi level pinning in the lower half of the band gap. This explains recent experimental data. For n-doped substrates, H-deficient surfaces are the ground-state structure. This will lead to Fermi level pinning below the bulk conduction band minimum. Surface defects resulting from the adsorption of additional hydrogen can be expected as well, but affect the surface electronic properties less than H desorption.}}, author = {{Sciotto, Rachele and Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero}}, issn = {{2571-9637}}, journal = {{Surfaces}}, number = {{1}}, pages = {{79--87}}, publisher = {{MDPI AG}}, title = {{{Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties}}}, doi = {{10.3390/surfaces7010006}}, volume = {{7}}, year = {{2024}}, } @article{54869, author = {{Pfnür, H. and Tegenkamp, C. and Sanna, S. and Jeckelmann, E. and Horn-von Hoegen, M. and Bovensiepen, U. and Esser, N. and Schmidt, Wolf Gero and Dähne, M. and Wippermann, S. and Bechstedt, F. and Bode, M. and Claessen, R. and Ernstorfer, R. and Hogan, C. and Ligges, M. and Pucci, A. and Schäfer, J. and Speiser, E. and Wolf, M. and Wollschläger, J.}}, issn = {{0167-5729}}, journal = {{Surface Science Reports}}, number = {{2}}, publisher = {{Elsevier BV}}, title = {{{Atomic wires on substrates: Physics between one and two dimensions}}}, doi = {{10.1016/j.surfrep.2024.100629}}, volume = {{79}}, year = {{2024}}, }