@article{61523, abstract = {{AbstractMetasurface holography offers a powerful approach for manipulating wavefronts at the nano and micro scale. Extensive research has been conducted to enhance the multiplexing capacity for diverse wavefronts. However, the independence of multiplexed channels is fundamentally restricted in techniques using single‐layer metasurfaces, resulting in unavoidable crosstalk and the need for post‐filtering of the output wavefronts. Here, a universal wavefront multiplexing concept is presented based on non‐injective transformation. By employing joint optimization on two metasurfaces, different channels can be independently designed without any constraints on the output wavefronts. To validate this approach, ultra‐compact orbital angular momentum (OAM) sorters are designed. In these experiments, the output beams from different channels can be independently mapped to 2D positions with high fineness. In another application of wavefront‐multiplexed holography, 10‐channel multiplexing is experimentally achieved with minimal crosstalk and without the need for post‐processing. These results demonstrate the independence between channels enabled by the non‐injective transformation in the method. The precise wavefront control and high multiplexing capacity underscore its potential for scalable wavefront manipulation devices.}}, author = {{Jin, Xiao and Zentgraf, Thomas}}, issn = {{0935-9648}}, journal = {{Advanced Materials}}, publisher = {{Wiley}}, title = {{{Independent Wavefront Multiplexing with Metasurfaces via Non‐Injective Transformation}}}, doi = {{10.1002/adma.202511823}}, volume = {{38}}, year = {{2026}}, } @article{58606, author = {{Mathew, Albert and Aschwanden, Rebecca and Tripathi, Aditya and Jangid, Piyush and Sain, Basudeb and Zentgraf, Thomas and Kruk, Sergey}}, issn = {{1530-6984}}, journal = {{Nano Letters}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Nonreciprocal Metasurfaces with Epsilon-Near-Zero Materials}}}, doi = {{10.1021/acs.nanolett.4c06188}}, year = {{2025}}, } @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{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{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{61255, abstract = {{Abstract Topological states have been widely investigated in different types of systems and lattices. In the present work, we report on topological edge states in double-wave (DW) chains, which can be described by a generalized Aubry-André-Harper (AAH) model. For the specific system of a driven-dissipative exciton polariton system we show that in such potential chains, different types of edge states can form. For resonant optical excitation, we further find that the optical nonlinearity leads to a multistability of different edge states. This includes topologically protected edge states evolved directly from individual linear eigenstates as well as additional edge states that originate from nonlinearity-induced localization of bulk states. Extending the system into two dimensions (2D) by stacking horizontal DW chains in the vertical direction, we also create 2D multi-wave lattices. In such 2D lattices multiple Su–Schrieffer–Heeger (SSH) chains appear along the vertical direction. The combination of DW chains in the horizonal and SSH chains in the vertical direction then results in the formation of higher-order topological insulator corner states. Multistable corner states emerge in the nonlinear regime.}}, author = {{Schneider, Tobias and Gao, Wenlong and Zentgraf, Thomas and Schumacher, Stefan and Ma, Xuekai}}, issn = {{2192-8614}}, journal = {{Nanophotonics}}, number = {{4}}, pages = {{509--518}}, publisher = {{Walter de Gruyter GmbH}}, title = {{{Topological edge and corner states in coupled wave lattices in nonlinear polariton condensates}}}, doi = {{10.1515/nanoph-2023-0556}}, volume = {{13}}, year = {{2024}}, } @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{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{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{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{54865, author = {{Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, number = {{7}}, publisher = {{American Physical Society (APS)}}, title = {{{Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface}}}, doi = {{10.1103/physrevlett.132.076201}}, volume = {{132}}, year = {{2024}}, } @article{47997, abstract = {{The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising material group for applications in quantum and nonlinear optics. The fabrication of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric domain structures, requires a profound understanding of the material properties and crystal structure. In this regard, Raman spectroscopy offers the possibility to study and visualize domain structures, strain, defects, and the local stoichiometry, which are all factors impacting device performance. However, the accurate interpretation of Raman spectra and their changes with respect to extrinsic and intrinsic defects requires a thorough assignment of the Raman modes to their respective crystal features, which to date is only partly conducted based on phenomenological modelling. To address this issue, we calculated the phonon spectra of potassium titanyl phosphate and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenate (KTiOAsO4) based on density functional theory and compared them with experimental data. Overall, this allows us to assign various spectral features to eigenmodes of lattice substructures with improved detail compared to previous assignments. Nevertheless, the analysis also shows that not all features of the spectra can unambigiously be explained yet. A possible explanation might be that defects or long range fields not included in the modeling play a crucial rule for the resulting Raman spectrum. In conclusion, this work provides an improved foundation into the vibrational properties in the KTiOPO4 material family.}}, author = {{Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}}, issn = {{2073-4352}}, journal = {{Crystals}}, keywords = {{Inorganic Chemistry, Condensed Matter Physics, General Materials Science, General Chemical Engineering}}, number = {{10}}, publisher = {{MDPI AG}}, title = {{{Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}}}, doi = {{10.3390/cryst13101423}}, volume = {{13}}, year = {{2023}}, } @unpublished{43246, abstract = {{The biexciton-exciton emission cascade commonly used in quantum-dot systems to generate polarization entanglement yields photons with intrinsically limited indistinguishability. In the present work we focus on the generation of pairs of photons with high degrees of polarization entanglement and simultaneously high indistinguishibility. We achieve this goal by selectively reducing the biexciton lifetime with an optical resonator. We demonstrate that a suitably tailored circular Bragg reflector fulfills the requirements of sufficient selective Purcell enhancement of biexciton emission paired with spectrally broad photon extraction and two-fold degenerate optical modes. Our in-depth theoretical study combines (i) the optimization of realistic photonic structures solving Maxwell's equations from which model parameters are extracted as input for (ii) microscopic simulations of quantum-dot cavity excitation dynamics with full access to photon properties. We report non-trivial dependencies on system parameters and use the predictive power of our combined theoretical approach to determine the optimal range of Purcell enhancement that maximizes indistinguishability and entanglement to near unity values in the telecom C-band at $1550\,\mathrm{nm}$.}}, author = {{Bauch, David and Siebert, Dustin and Jöns, Klaus and Förstner, Jens and Schumacher, Stefan}}, keywords = {{tet_topic_phc, tet_topic_qd}}, title = {{{On-demand indistinguishable and entangled photons at telecom frequencies using tailored cavity designs}}}, year = {{2023}}, } @article{49607, abstract = {{In this work, we utilize thin dielectric meta-atoms placed on a silver substrate to efficiently enhance and manipulate the third-harmonic generation. We theoretically and experimentally reveal that when the structural symmetry of the meta-atom is incompatible with the lattice symmetry of an array, some generalized nonlinear geometric phases appear, which offers new possibilities for harmonic generation control beyond the accessible symmetries governed by the selection rule. The underlying mechanism is attributed to the modified rotation of the effective principal axis of a dense meta-atom array, where the strong coupling among the units gives rise to a generalized linear geometric phase modulation of the pump light. Therefore, nonlinear geometric phases carried by third-harmonic emissions are the natural result of the wave-mixing process among the modes excited at the fundamental frequency. This mechanism further points out a new strategy to predict the nonlinear geometric phases delivered by the nanostructures according to their linear responses. Our design is simple and efficient and offers alternatives for the nonlinear meta-devices that are capable of flexible photon generation and manipulation.}}, author = {{Liu, Bingyi and Geromel, René and Su, Zhaoxian and Guo, Kai and Wang, Yongtian and Guo, Zhongyi and Huang, Lingling and Zentgraf, Thomas}}, issn = {{2330-4022}}, journal = {{ACS Photonics}}, keywords = {{Electrical and Electronic Engineering, Atomic and Molecular Physics, and Optics, Biotechnology, Electronic, Optical and Magnetic Materials}}, number = {{12}}, pages = {{4357--4366}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design}}}, doi = {{10.1021/acsphotonics.3c01163}}, volume = {{10}}, year = {{2023}}, } @article{54854, abstract = {{Batteries based on heavier alkali ions are considered promising candidates to substitute for current Li-based technologies. In this theoretical study, we characterize the structural properties of a novel material, i.e., F-doped RbTiOPO4 (RbTiPO4F, RTP:F), and discuss aspects of its electrochemical performance in Rb-ion batteries (RIBs) using density functional theory (DFT). According to our calculations, RTP:F is expected to retain the so-called KTiOPO4 (KTP)-type structure, with lattice parameters of 13.236 Å, 6.616 Å, and 10.945 Å. Due to the doping with F, the crystal features eight extra electrons per unit cell, whereby each of these electrons is trapped by one of the surrounding Ti atoms in the cell. Notably, the ground state of the system corresponds to a ferromagnetic spin configuration (i.e., S=4). The deintercalation of Rb leads to the oxidation of the Ti atoms in the cell (i.e., from Ti3+ to Ti4+) and to reduced magnetic moments. The material promises interesting electrochemical properties for the cathode: rather high average voltages above 2.8 V and modest volume shrinkages below 13% even in the fully deintercalated case are predicted.}}, author = {{Bocchini, Adriana and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{2073-4352}}, journal = {{Crystals}}, number = {{1}}, publisher = {{MDPI AG}}, title = {{{Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles}}}, doi = {{10.3390/cryst14010005}}, volume = {{14}}, year = {{2023}}, } @article{50012, abstract = {{Silicon photonics, in conjunction with complementary metal-oxide-semiconductor (CMOS) fabrication, has greatly enhanced the development of integrated optical phased arrays. This facilitates a dynamic control of light in a compact form factor that enables the synthesis of arbitrary complex wavefronts in the infrared spectrum. We numerically demonstrate a large-scale two-dimensional silicon-based optical phased array (OPA) composed of nanoantennas with circular gratings that are balanced in power and aligned in phase, required for producing elegant radiation patterns in the far-field. For a wavelength of 1.55 μm, we optimize two antennas for the OPA exhibiting an upward radiation efficiency as high as 90%, with almost 6.8% of optical power concentrated in the field of view. Additionally, we believe that the proposed OPAs can be easily fabricated and would have the ability to generate complex holographic images, rendering them an attractive candidate for a wide range of applications like LiDAR sensors, optical trapping, optogenetic stimulation, and augmented-reality displays.}}, author = {{Farheen, Henna and Strauch, Andreas and Scheytt, J. Christoph and Myroshnychenko, Viktor and Förstner, Jens}}, issn = {{1569-4410}}, journal = {{Photonics and Nanostructures - Fundamentals and Applications}}, keywords = {{tet_topic_opticalantenna}}, pages = {{101207}}, publisher = {{Elsevier BV}}, title = {{{Optimized, Highly Efficient Silicon Antennas for Optical Phased Arrays}}}, doi = {{10.1016/j.photonics.2023.101207}}, volume = {{58}}, year = {{2023}}, } @article{43245, abstract = {{High-contrast slab waveguide Bragg gratings with 1D periodicity are investigated. For specific oblique excitation by semi-guided waves at sufficiently high angles of incidence, the idealized structures do not exhibit any radiative losses, such that reflectance and transmittance for the single port mode add strictly up to one. We consider a series of symmetric, fully and partly etched finite gratings, for parameters found in integrated silicon photonics. These can act as spectral filters with a reasonably flattop response. Apodization can lead to more box shaped reflectance and transmittance spectra. Together with a narrowband Fabry–Perot filter, these configurations are characterized by reflection bands, or transmittance peaks, with widths that span three orders of magnitude.}}, author = {{Hammer, Manfred and Farheen, Henna and Förstner, Jens}}, issn = {{0740-3224}}, journal = {{Journal of the Optical Society of America B}}, keywords = {{tet_topic_waveguide}}, number = {{4}}, pages = {{862}}, publisher = {{Optica Publishing Group}}, title = {{{How to suppress radiative losses in high-contrast integrated Bragg gratings}}}, doi = {{10.1364/josab.485725}}, volume = {{40}}, year = {{2023}}, }