@article{RyllSchmitzdeBooretal.2018, author = {Ryll, Britta and Schmitz, Andreas and de Boor, Johannes and Franz, Alexandra and Whitfield, Pamela S. and Reehuis, Manfred and Hoser, Andreas and M{\"u}ller, Eckhard and Habicht, Klaus and Fritscht, Katharina}, title = {Structure, phase composition, and thermoelectric properties of YbxCo4Sb12 and their dependence on synthesis method}, series = {ACS applied energy materials}, volume = {1}, journal = {ACS applied energy materials}, number = {1}, publisher = {American Chemical Society}, address = {Washington}, issn = {2574-0962}, doi = {10.1021/acsaem.7b00015}, pages = {113 -- 122}, year = {2018}, abstract = {We present a combined microscopic and macroscopic study of YbxCo4Sb12 skutterudites for a range of nominal filling fractions, 0.15 < x < 0.75. The samples were synthesized using two different methods — a melt-quench-annealing route in evacuated quartz ampoules and a non-equilibrium ball-mill route — for which we directly compare the crystal structure and phase composition as well as the thermoelectric properties. Rietveld refinements of high-quality neutron powder diffraction data reveal about a 30-40\% smaller Yb occupancy on the crystallographic 2a site than nominally expected for both synthesis routes. We observe a maximum filling fraction of at least 0.439(7) for a sample synthesized by the ball-mill routine, exceeding theoretical predictions of the filling fraction limit of 0.2-0.3. A single secondary phase of CoSb2 is observed in ball-mill-synthesized samples, while two secondary phases, CoSb2 and YbSb2, are detected for samples prepared by the ampoule route. A detrimental influence of the secondary phases on the thermoelectric properties is observed for secondary-phase fractions larger than 8 wt \% regardless of the kind of secondary phase. The largest figure of merit of all samples with a ZT ∼ 1.0 at 723 K is observed for the sample with a refined Yb content of x2a = 0.159(3), synthesized by the ampoule route.}, language = {en} } @article{GroitlKellerHabicht2018, author = {Groitl, Felix and Keller, Thomas and Habicht, Klaus}, title = {Generalized resolution matrix for neutron spin-echo three-axis spectrometers}, series = {Journal of applied crystallography}, volume = {51}, journal = {Journal of applied crystallography}, publisher = {International Union of Crystallography}, address = {Chester}, issn = {1600-5767}, doi = {10.1107/S1600576718005307}, pages = {818 -- 830}, year = {2018}, abstract = {This article describes the energy resolution of spin-echo three-axis spectrometers (SE-TASs) by a compact matrix formalism. SE-TASs allow one to measure the line widths of elementary excitations in crystals, such as phonons and magnons, with an energy resolution in the mu eV range. The resolution matrices derived here generalize prior work: (i) the formalism works for all crystal structures; (ii) spectrometer detuning effects are included; these arise typically from inaccurate knowledge of the excitation energy and group velocity; (iii) components of the gradient vector of the dispersion surface d omega/dq perpendicular to the scattering plane are properly treated; (iv) the curvature of the dispersion surface is easily calculated in reciprocal units; (v) the formalism permits analysis of spin-echo signals resulting from multiple excitation modes within the three-axis spectrometer resolution ellipsoid.}, language = {en} } @article{SchulzLieutenantXiaoetal.2020, author = {Schulz, Christian and Lieutenant, Klaus and Xiao, Jie and Hofmann, Tommy and Wong, Deniz and Habicht, Klaus}, title = {Characterization of the soft X-ray spectrometer PEAXIS at BESSY II}, series = {Journal of synchrotron radiation}, volume = {27}, journal = {Journal of synchrotron radiation}, publisher = {International Union of Crystallography}, address = {Chester}, issn = {1600-5775}, doi = {10.1107/S1600577519014887}, pages = {238 -- 249}, year = {2020}, abstract = {The performance of the recently commissioned spectrometer PEAXIS for resonant inelastic soft X-ray scattering (RIXS) and X-ray photoelectron spectroscopy and its hosting beamline U41-PEAXIS at the BESSY II synchrotron are characterized. The beamline provides linearly polarized light from 180 eV to 1600 eV allowing for RIXS measurements in the range 200-1200 eV. The monochromator optics can be operated in different configurations to provide either high flux with up to 10(12) photons s(-1) within the focal spot at the sample or high energy resolution with a full width at half maximum of <40 meV at an incident photon energy of similar to 400 eV. The measured total energy resolution of the RIXS spectrometer is in very good agreement with theoretically predicted values obtained by ray-tracing simulations. PEAXIS features a 5 m-long RIXS spectrometer arm that can be continuously rotated about the sample position by 106 degrees within the horizontal photon scattering plane, thus enabling the study of momentum-transfer-dependent excitations. Selected scientific examples are presented to demonstrate the instrument capabilities, including measurements of excitations in single-crystalline NiO and in liquid acetone employing a fluid cell sample manipulator. Planned upgrades of the beamline and the RIXS spectrometer to further increase the energy resolution to similar to 100 meV at 1000 eV incident photon energy are discussed.}, language = {en} } @article{MazzioKojdaRubioGoveaetal.2020, author = {Mazzio, Katherine A. and Kojda, Sandrino Danny and Rubio-Govea, Rodrigo and Niederhausen, Jens and Ryll, Britta and Raja-Thulasimani, Monika and Habicht, Klaus and Raoux, Simone}, title = {P-type-to-n-type transition in hybrid AgxTe/PEDOT:PSS thermoelectric materials via stoichiometric control during solution-based synthesis}, series = {ACS applied energy materials}, volume = {3}, journal = {ACS applied energy materials}, number = {11}, publisher = {ACS Publications}, address = {Washington, DC}, issn = {2574-0962}, doi = {10.1021/acsaem.0c01774}, pages = {10734 -- 10743}, year = {2020}, abstract = {This work demonstrates the production of high-performing p- type and n-type hybrid AgxTe/poly(3,4-ethylenedioxythiopene):polystyrene sulfonic acid (PE-DOT:PSS) thermoelectric materials from the same Te/PEDOT:PSS parent structure during aqueous-based synthesis. All samples were solution-processed and analyzed in thin- film architectures. We were able to demonstrate a power factor of 44 mu W m(-1) K-2 for our highest-performing n-type material. In addition, we were also able to realize a 68\% improvement in the power factor of our p-type compositions relative to the parent structure through manipulation of the inorganic nanostructure composition. We demonstrate control over the thermoelectric properties by varying the stoichiometry of AgxTe nanoparticles in AgxTe/PEDOT:PSS hybrid materials via a topotactic chemical transformation process at room temperature. This process offers a simple, low-temperature, and cost-effective route toward the production of both efficient n-type and p-type hybrid thermoelectric materials.}, language = {en} } @article{CrovettoHempelRusuetal.2020, author = {Crovetto, Andrea and Hempel, Hannes and Rusu, Marin and Choubrac, Leo and Kojda, Sandrino Danny and Habicht, Klaus and Unold, Thomas}, title = {Water adsorption enhances electrical conductivity in transparent p-type CuI}, series = {ACS applied materials \& interfaces}, volume = {12}, journal = {ACS applied materials \& interfaces}, number = {43}, publisher = {American Chemical Society}, address = {Washington, DC}, issn = {1944-8244}, doi = {10.1021/acsami.0c11040}, pages = {48741 -- 48747}, year = {2020}, abstract = {CuI has been recently rediscovered as a p-type transparent conductor with a high figure of merit. Even though many metal iodides are hygroscopic, the effect of moisture on the electrical properties of CuI has not been clarified. In this work, we observe a 2-fold increase in the conductivity of CuI after exposure to ambient humidity for 5 h, followed by slight long-term degradation. Simultaneously, the work function of CuI decreases by almost 1 eV, which can explain the large spread in the previously reported work function values. The conductivity increase is partially reversible and is maximized at intermediate humidity levels. On the basis of the large intragrain mobility measured by THz spectroscopy, we suggest that hydration of grain boundaries may be beneficial for the overall hole mobility.}, language = {en} } @article{KojdaHofmannGostkowskaLekneretal.2022, author = {Kojda, Danny and Hofmann, Tommy and Gostkowska-Lekner, Natalia Katarzyna and Habicht, Klaus}, title = {Characterization and modeling of the temperature-dependent thermal conductivity in sintered porous silicon-aluminum nanomaterials}, series = {Nano research}, volume = {15}, journal = {Nano research}, number = {6}, publisher = {Tsinghua Univ. Press}, address = {Beijing}, issn = {1998-0124}, doi = {10.1007/s12274-022-4123-y}, pages = {5663 -- 5670}, year = {2022}, abstract = {Nanostructured silicon and silicon-aluminum compounds are synthesized by a novel synthesis strategy based on spark plasma sintering (SPS) of silicon nanopowder, mesoporous silicon (pSi), and aluminum nanopowder. The interplay of metal-assisted crystallization and inherent porosity is exploited to largely suppress thermal conductivity. Morphology and temperature-dependent thermal conductivity studies allow us to elucidate the impact of porosity and nanostructure on the macroscopic heat transport. Analytic electron microscopy along with quantitative image analysis is applied to characterize the sample morphology in terms of domain size and interpore distance distributions. We demonstrate that nanostructured domains and high porosity can be maintained in densified mesoporous silicon samples. In contrast, strong grain growth is observed for sintered nanopowders under similar sintering conditions. We observe that aluminum agglomerations induce local grain growth, while aluminum diffusion is observed in porous silicon and dispersed nanoparticles. A detailed analysis of the measured thermal conductivity between 300 and 773 K allows us to distinguish the effect of reduced thermal conductivity caused by porosity from the reduction induced by phonon scattering at nanosized domains. With a modified Landauer/Lundstrom approach the relative thermal conductivity and the scattering length are extracted. The relative thermal conductivity confirms the applicability of Kirkpatrick's effective medium theory. The extracted scattering lengths are in excellent agreement with the harmonic mean of log-normal distributed domain sizes and the interpore distances combined by Matthiessen's rule.}, language = {en} } @article{GostkowskaLeknerWallacherGrimmetal.2020, author = {Gostkowska-Lekner, Natalia Katarzyna and Wallacher, Dirk and Grimm, Nico and Habicht, Klaus and Hofmann, Tommy}, title = {A novel electrochemical anodization cell for the synthesis of mesoporous silicon}, series = {Review of scientific instruments : a monthly journal devoted to scientific instruments, apparatus, and techniques}, volume = {91}, journal = {Review of scientific instruments : a monthly journal devoted to scientific instruments, apparatus, and techniques}, number = {10}, publisher = {American Institute of Physics}, address = {Melville, NY}, issn = {0034-6748}, doi = {10.1063/5.0008536}, pages = {6}, year = {2020}, abstract = {A novel design of an electrochemical anodization cell dedicated to the synthesis of mesoporous, single-crystalline silicon is presented. First and foremost, the design principle follows user safety since electrochemical etching of silicon requires highly hazardous electrolytes based on hydrofluoric (HF) acid. The novel cell design allows for safe electrolyte handling prior, during, and post-etching. A peristaltic pump with HF-resistant fluoroelastomer tubing transfers electrolytes between dedicated reservoirs and the anodization cell. Due to the flexibility of the cell operation, different processing conditions can be realized providing a large parameter range for the attainable sample thickness, its porosity, and the mean pore size. Rapid etching on the order of several minutes to synthesize micrometer-thick porous silicon epilayers on bulk silicon is possible as well as long-time etching with continuous, controlled electrolyte flow for several days to prepare up to 1000 mu m thick self-supporting porous silicon membranes. A highly adaptable, LabVIEW((TM))-based control software allows for user-defined etching profiles.}, language = {en} } @phdthesis{Habicht2016, author = {Habicht, Klaus}, title = {Neutron-resonance spin-echo spectroscopy}, school = {Universit{\"a}t Potsdam}, pages = {276}, year = {2016}, language = {en} } @misc{SchulzLieutenantXiaoetal.2020, author = {Schulz, Christian and Lieutenant, Klaus and Xiao, Jie and Hofmann, Tommy and Wong, Deniz and Habicht, Klaus}, title = {Characterization of the soft X-ray spectrometer PEAXIS at BESSY II}, series = {Zweitver{\"o}ffentlichungen der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, journal = {Zweitver{\"o}ffentlichungen der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, issn = {1866-8372}, doi = {10.25932/publishup-54992}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-549928}, pages = {14}, year = {2020}, abstract = {The performance of the recently commissioned spectrometer PEAXIS for resonant inelastic soft X-ray scattering (RIXS) and X-ray photoelectron spectroscopy and its hosting beamline U41-PEAXIS at the BESSY II synchrotron are characterized. The beamline provides linearly polarized light from 180 eV to 1600 eV allowing for RIXS measurements in the range 200-1200 eV. The monochromator optics can be operated in different configurations to provide either high flux with up to 10(12) photons s(-1) within the focal spot at the sample or high energy resolution with a full width at half maximum of <40 meV at an incident photon energy of similar to 400 eV. The measured total energy resolution of the RIXS spectrometer is in very good agreement with theoretically predicted values obtained by ray-tracing simulations. PEAXIS features a 5 m-long RIXS spectrometer arm that can be continuously rotated about the sample position by 106 degrees within the horizontal photon scattering plane, thus enabling the study of momentum-transfer-dependent excitations. Selected scientific examples are presented to demonstrate the instrument capabilities, including measurements of excitations in single-crystalline NiO and in liquid acetone employing a fluid cell sample manipulator. Planned upgrades of the beamline and the RIXS spectrometer to further increase the energy resolution to similar to 100 meV at 1000 eV incident photon energy are discussed.}, language = {en} } @article{SteigertKojdaIbacetaJanaetal.2022, author = {Steigert, Alexander and Kojda, Sandrino Danny and Ibaceta-Ja{\~n}a, Josefa Fernanda and Abou-Ras, Daniel and Gunder, Ren{\´e} and Alktash, Nivin and Habicht, Klaus and Wagner, Markus Raphael and Klenk, Reiner and Raoux, Simone and Szyszka, Bernd and Lauermann, Iver and Muydinov, Ruslan}, title = {Water-assisted crystallization of amorphous indium zinc oxide films}, series = {Materials today. Communications}, volume = {31}, journal = {Materials today. Communications}, publisher = {Elsevier}, address = {Amsterdam}, issn = {2352-4928}, doi = {10.1016/j.mtcomm.2022.103213}, pages = {10}, year = {2022}, abstract = {Transparent conductive materials based on indium oxide remain yet irreplaceable in various optoelectronic applications. Amorphous oxides appear especially attractive for technology as they are isotropic, demonstrate relatively high electron mobility and can be processed at low temperatures. Among them is indium zinc oxide (IZO) with a large zinc content that is crucial for keeping the amorphous state but redundant for the doping. In this work we investigated water-free and water containing IZO films obtained by radio frequency sputtering. The correlation between temperature driven changes of the chemical state, the optical and electrical properties as well as the progression of crystallization was in focus. Such characterization methods as: scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, temperature dependent Hall-effect measurements and others were applied. Temperature dependent electrical properties of amorphous IZO and IZO:H2O films were found to evolve similarly. Based on our experience in In2O3:H2O (In2O3:H or IOH) we proposed an explanation for the changes observed. Water admixture was found to decrease crystallization temperature of IZO significantly from similar to 550 degrees C to similar to 280 degrees C. Herewith, the presence and concentration of water and/or hydroxyls was found to determine Zn distribution in the film. In particular, Zn enrichment was detected at the film's surface respective to the high water and/or hydroxyl amount. Raman spectra revealed a two-dimensional crystallization of w-ZnO which precedes regardless water presence an extensive In2O3 crystallization. An abrupt loss of electron mobility as a result of crystallization was attributed to the formation of ZnO interlayer on grain boundaries.}, language = {en} }