Explanipedia

Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis Open

Atanu Patra, P. Konrad, Andreas Sperlich, Timur Biktagirov, W. G. Schmidt , et al. · 2025

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, quantif…

Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface Open

Jonathan Diederich, Agnieszka Paszuk, Isaac Azahel Ruiz Alvarado, Marvin Krenz, Mohammad Amin Zare Pour , et al. · 2025

The 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 e…

Mg dopants in lithium niobate (, LN): Defect models and impact on domain inversion Open

A. Bocchini, Michael Rüsing, Laura Bollmers, Sebastian Lengeling, Martin Philipp Mues , et al. · 2025

The optical and ferroelectric properties of lithium niobate (LiNbO3, LN), including the orientation of the ferroelectric domains, i.e., the poling behavior, are decisively influenced by dopants. In this study, we apply density functional t…

Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis Open

Atanu Patra, P. Konrad, Andreas Sperlich, Timur Biktagirov, W. G. Schmidt , et al. · 2025

Negatively charged boron vacancies ($\mathrm{V_B^-}$) 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. …

Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen Open

K.L. Franzke, W. G. Schmidt, U. Gerstmann · 2025

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 · m e ) has two important effects, (i) the reduced mass of the system becomes more important, and (ii) …

Phosphonic acid adsorption on -Bi O surfaces Open

A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, Guido Grundmeier · 2025

Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction Open

Mohammad Amin Zare Pour, Sahar Shekarabi, Isaac Azahel Ruiz Alvarado, Jonathan Diederich, Yan Gao , et al. · 2025

AlInP (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 s…

Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters Open

Timur Biktagirov, U. Gerstmann, W. G. Schmidt · 2025

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.

Unveiling Linker-Born Electron Spin Centers in UiO-66-NH2 MOF Open

Eugenio H. Otal, Timur Biktagirov, Leopold Trost, Patrick Dörflinger, Olga Trukhina , et al. · 2024

Metal-organic frameworks (MOFs), with their high porosity and large internal surface area, provide versatile platforms for integrating spin centers with potential applications in catalysis and quantum sensing. Here, we identify a stable NH…

Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror Open

Vasanthan Devaraj, Isaac Azahel Ruiz Alvarado, Jong‐Min Lee, Jin‐Woo Oh, U. Gerstmann , et al. · 2024

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 applicat…

Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory Open

Isaac Azahel Ruiz Alvarado, Christian Dreßler, W. G. Schmidt · 2024

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…

Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO<sub>2</sub> Interface Open

Jonathan Diederich, Jennifer Velázquez Rojas, Agnieszka Paszuk, Mohammad Amin Zare Pour, Christian Höhn , et al. · 2024

The current efficiency records for generating green hydrogen via solar water splitting are held by indium phosphide (InP)‐based photo‐absorbers, protected by TiO 2 layers grown through atomic layer deposition (ALD). InP is also a leading m…

Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters Open

Timur Biktagirov, U. Gerstmann, W. G. Schmidt · 2024

We investigate the role of topological defects in exciton behavior in (6,5) semiconducting single-walled carbon nanotubes using density functional theory. Our study identifies the helical Stone-Wales defect as a prominent trap for triplet …

Atomic wires on substrates: Physics between one and two dimensions Open

H. Pfnür, Christoph Tegenkamp, Simone Sanna, Eric Jeckelmann, M. Horn‐von Hoegen , et al. · 2024

Wires having a width of one or two atoms are the smallest possible physical objects that may exhibit one-dimensional properties. In order to be experimentally accessible at finite temperatures, such wires must stabilized by interactions in…

Integration of Multijunction Absorbers and Catalysts for Efficient Solar‐Driven Artificial Leaf Structures: A Physical and Materials Science Perspective Open

Thomas Hannappel, Sahar Shekarabi, Wolfram Jaegermann, Erich Runge, Jan P. Hofmann , et al. · 2024

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. H…

Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study Open

Jonathan Diederich, Jennifer Velasquez Rojas, Mohammad Amin Zare Pour, Isaac Azahel Ruiz Alvarado, Agnieszka Paszuk , et al. · 2024

Renewable ("green") hydrogen production through direct photoelectrochemical (PEC) water splitting is a potential key contributor to the sustainable energy mix of the future. We investigate the potential of indium phosphide (InP) as a refer…

Room Temperature Microsecond Coherence of Silicon Dangling Bonds Open

Jannik Möser, Henna Popli, Taniya Tennahewa, Timur Biktagirov, Jan Behrends , et al. · 2024

Paramagnetic point defects in silicon provide qubits that could open up pathways towards silicon-technology based, low-cost, room-temperature (RT) quantum sensing. The silicon dangling bond (db) is a natural candidate, given its sub-nanome…

Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures Open

K.L. Franzke, W. G. Schmidt, U. Gerstmann · 2024

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 allo…

Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties Open

Rachele Sciotto, Isaac Azahel Ruiz Alvarado, W. G. Schmidt · 2024

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 …

Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles Open

A. Bocchini, Yingjie Xie, W. G. Schmidt, U. Gerstmann · 2023

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 (R…

14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study Open

Fadis F. Murzakhanov, Margarita A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H. J. von Bardeleben , et al. · 2023

The nitrogen-vacancy (NV) centers (NCVSi)− in 4H silicon carbide (SiC) constitute an ensemble of spin S = 1 solid state qubits interacting with the surrounding 14N and 29Si nuclei. As quantum applications based on a polarization transfer f…

Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family Open

S. Neufeld, U. Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth , et al. · 2023

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 ferroelect…

Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT Open

S. V. Badalov, A. Bocchini, René Wilhelm, Agnieszka L. Kozub, U. Gerstmann , et al. · 2023

As a benchmark, the structural, electronic and optical properties of the three main phases of TiO 2 crystals have been calculated using Hubbard U correction and hybrid functional methods in density-functional theory. These calculations are…

Cover Feature: Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation (Chem. Eur. J. 22/2023) Open

Armin Meier, S. V. Badalov, Timur Biktagirov, W. G. Schmidt, René Wilhelm · 2023

From diquat to dye-cat: More than just a herbicide, the reversibly reducible diquat moiety now harnesses the power of the sun. Incorporated into donor–acceptor dyes we developed, as well as into charge–transfer complexes we observed, diqua…

Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation Open

Armin Meier, S. V. Badalov, Timur Biktagirov, W. G. Schmidt, René Wilhelm · 2023

A series of new organic donor–π–acceptor dyes incorporating a diquat moiety as a novel electron‐acceptor unit have been synthesized and characterized. The analytical data were supported by DFT calculations. These dyes were explored in the …

Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons Open

Agnieszka L. Kozub, U. Gerstmann, W. G. Schmidt · 2022

The third‐order susceptibility of lithium niobate (LiNbO 3 ) is calculated within a Berry‐phase formulation of the dynamical polarization based on the electronic structure obtained within density‐functional theory (DFT). Maximum values of …

A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate Open

Falko Schmidt, Agnieszka L. Kozub, U. Gerstmann, W. G. Schmidt, Arno Schindlmayr · 2022

Hole polarons and defect-bound exciton polarons in lithium niobate are investigated by means of density-functional theory, where the localization of the holes is achieved by applying the +U approach to the oxygen 2p orbitals. We find three…

Electrochemical performance of (KTA) in potassium-ion batteries from density-functional theory Open

A. Bocchini, U. Gerstmann, Tim J. Bartley, Hans‐Georg Steinrück, Gerald Henkel , et al. · 2022

The electrochemical performance of potassium titanyl arsenate (KTiOAsO₄, KTA) as the cathode and anode in K-ion batteries is calculated within density-functional theory. Cathodes and anodes are modeled using K-deficient K_1-…

DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking Open

Laura Padberg, Viktor Quiring, A. Bocchini, Matteo Santandrea, U. Gerstmann , et al. · 2022

We study the DC conductivity in potassium titanyl phosphate (KTiOPO4, KTP) and its isomorphs KTiOAsO4 (KTA) and Rb1%K99%TiOPO4 (RKTP) and introduce a method by which to reduce the overall ionic conductivity in KTP by a potassium nitrate tr…

DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking Open

Laura Padberg, Viktor Quiring, A. Bocchini, Matteo Santandrea, U. Gerstmann , et al. · 2022

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