Article
Polymer Science
Ruchita Jani, Niall Holmes, Roger West, Kevin Gaughan, Xiaoli Liu, Ming Qu, Esther Orisakwe, Lorenzo Stella, Jorge Kohanoff, Hongxi Yin, Bartlomiej Wojciechowski
Summary: Thermoelectric materials can convert thermal energy into electrical energy, and can be used to harvest the heat energy generated by temperature differences between the inside and outside of buildings. This paper presents research on the development and characterization of a cement-based thermoelectric material, which is doped with metal oxides to enhance its thermoelectric properties. The study also discusses the positive impact of moisture content on the electrical conductivity of the material.
Article
Chemistry, Physical
O. Merkulov, D. Lopes, A. A. Markov, N. M. Ferreira, M. Patrakeev, A. Kovalevsky
Summary: This study explores the use of laser processing to create materials for a modular thermoelectric generator, resulting in the identification of pathways for potential performance improvements. The module exhibits promising power output but is hindered by contact resistance and impurities, highlighting the need for further optimization.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Physical
U. Deepika Shanubhogue, Anand Pal, Ashok Rao, Saikat Chattopadhyay, Anuradha M. Ashok, Nithya Davis
Summary: In this study, the structural, optical, and high temperature thermoelectric properties of Gd-doped lanthanum cobaltite La1-xGdxCoO3 (x = 0.0, 0.2, 0.4, 0.6) were investigated. The samples were prepared by solid-state reaction technique. XRD studies revealed the structural phase transition and confirmed the formation of the La1-xGdxCoO3 compound. The electrical resistivity showed semiconductor behavior and increased with increased Gd content. Thermopower measurements indicated the presence of both electrons and holes as charge carriers, and the thermopower was enhanced at high temperatures.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Jinfeng Han, Emma Tiernan, Taein Lee, Arlene Chiu, Patty McGuiggan, Nicholas Adams, John A. Tomko, Patrick E. Hopkins, Susanna M. Thon, John D. Tovar, Howard E. Katz
Summary: In this work, a novel n-type copolymer dopant PSpF with fluoride anions was designed and synthesized. PSpF-doped polymer films exhibited high electrical conductivity and power factor, as well as low thermal conductivity, leading to the highest ZT value. PSpF-doped thin films also showed high electron and Hall mobilities. The results suggest that polystyrene-poly(vinylpyridinium) salt copolymers with fluoride anions hold promise for high-performance n-type all-polymer thermoelectrics, with high conductivity relative to the Seebeck coefficient, high power factor, thermal stability, and broad processing window.
ADVANCED MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Jian Liu, Bas Van der Zee, Diego R. Villava, Gang Ye, Simon Kahmann, Max Kamperman, Jingjin Dong, Li Qiu, Giuseppe Portale, Maria Antonietta Loi, Jan C. Hummelen, Ryan C. Chiechi, Derya Baran, L. Jan Anton Koster
Summary: By introducing the neutral radical molecule TEMPO, the molecular doping process of fullerene derivatives can be improved, resulting in increased electrical conductivity and preventing the formation of detrimental hydrogenated fullerene derivative anions or radicals, thereby enhancing charge transport performance.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Ceramics
Nithya Davis, R. Althaf, Sreepriya Muraleedharan, Vijayaraghavan Thiruvenkatam, Jeyanthinath Mayandi, Terje G. Finstad, Ihar Razanau, Uladzimir Novikau, Anuradha M. Ashok
Summary: This study demonstrates the enhancement of thermoelectric properties through grain boundary engineering and the incorporation of multilayer graphene in LaCoO3. The optimized transport properties and increased electrical conductivity are achieved by decreasing the interfacial electrical resistance. The highest thermoelectric figure of merit value reported for undoped LCO is achieved by incorporating 0.08 wt% multilayer graphene in LCO.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Multidisciplinary
Syed Irfan, Muhammad Aizaz Ud Din, Muhammad Qaisar Manzoor, Deliang Chen
Summary: A novel low-temperature double solvent sol-gel method was used to fabricate (Sm, Ce, Gd) and (Sn, Se, I) co-doped Bi2Te3 nanostructures, which were then hot-pressed by spark plasma sintering. The temperature of spark plasma sintering significantly affects the thermoelectric properties of bulk Bi2Te3 pellets, with the co-dopants enhancing the power factor of the nanopowders.
Article
Chemistry, Physical
A. M. Adam, E. M. M. Ibrahim, Anshu Panbude, K. Jayabal, Pandiyarasan Veluswamy, A. K. Diab
Summary: Stoichiometric Pb1-xGexTe crystalline alloys were synthesized and their crystal structure and thermoelectric properties were investigated. Highly Ge-doped samples exhibited the highest thermoelectric power factor at high temperatures. A noticeable reduction in electronic thermal conductivity due to Ge doping was observed, which could lead to a considerable enhancement in the thermoelectric figure of merit.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Computer Science, Interdisciplinary Applications
Luca Bonaldo, Terry Ethan Stearns, Ilaria Siloi, Nicholas A. Mecholsky, Marco Fornari
Summary: Electronic transport coefficients such as electrical conductivity, thermo-power, and charge carrier concentration are measured in various application areas. The code m*2T enhances the estimation of electronic structure parameters and facilitates the optimization of thermoelectric materials. The software is designed with a server-client architecture and implemented in Julia programming language for better performance and scalability.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Pradeep Kumar Sharma, T. D. Senguttuvan, V. K. Sharma, Pankaj Patro, Sujeet Chaudhary
Summary: In this study, the thermoelectric performance of PbTe compound was significantly improved through bismuth doping and dispersing SiC nanoparticles. Bismuth doping improved the electrical conductivity, while SiC nanoparticles regulated the Seebeck coefficient and suppressed the lattice thermal conductivity.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Zhixin Ma, Jun Wang, Lei Wang, Xiaoguo Bi, Xu-dong Liu, Huijun Kang, Tongmin Wang, Xiaodong Li, Ji-guang Li, Xudong Sun
Summary: This study improved the electrical conductivity of strontium titanate single crystals by introducing oxygen vacancies and doping La, and found that the thermoelectric properties of the samples exhibit strong anisotropy. The anisotropy decreased after La doping and the [110] and [100] orientations were found unsuitable for high thermoelectric performance of the crystals.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
A. M. Adam, A. El-Khouly, A. K. Diab
Summary: This study demonstrates that replacing Bi atoms with Ag atoms in the n-type Bi2-xAgxSe3 system can result in higher electrical conductivity and larger Seebeck coefficient. The concerned alloys were prepared by high temperature melting, with microstructure and surface morphology identified through XRD and SEM-EDX analysis. Promising ZT values were achieved due to the high electrical conductivity and Seebeck coefficient of some doped alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Ashutosh Kumar, D. Sivaprahasam, Ajay D. Thakur
Summary: The study investigates the thermoelectric properties of a LaCoO3/La0.7Sr0.3CoO3 nanostructured composite, showing that manipulating the thermoelectric parameters through composite approach improves the zT value significantly.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Chemistry, Physical
Lizhong Su, Haonan Shi, Sining Wang, Dongyang Wang, Bingchao Qin, Yuping Wang, Cheng Chang, Li-Dong Zhao
Summary: Thermoelectric materials have the potential for refrigeration and power generation through direct heat-to-electricity conversion. Carrier mobility and Seebeck coefficient are crucial properties of these materials. This study emphasizes the importance of modifying the scattering factor to enhance the electrical properties. Anisotropic scattering factor is found to enhance carrier mobility and Seebeck coefficient in anion-doped n-type tin selenide crystals, suggesting the potential for improving electrical properties. Using this strategy, the average dimensionless figure of merit (ZT(ave)) for iodine-doped SnSe crystals is significantly improved from 0.84 to 1.57 in the temperature range of 300-773 K. These results highlight the critical role of scattering factor and propose a novel perspective for enhancing carrier mobility, offering a new strategy for optimizing thermoelectric performance.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Paz Sebastia-Luna, Unnati Pokharel, Bas A. H. Huisman, L. Jan Anton Koster, Francisco Palazon, Henk J. Bolink
Summary: This study presents the thermoelectric properties of different crystalline phases of Sn-based perovskite thin films, with the 2D phase Cs2SnI4 easily converted to the black fi phase of CsSnI3 (B-beta CsSnI3) through annealing. The B-beta CsSnI3 exhibits promising potential for applications, although it oxidizes to Cs2SnI6 in air, resulting in lower performance.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Magnus Klove, Sanna Sommer, Bo B. Iversen, Bjork Hammer, Wilke Dononelli
Summary: A machine learning model incorporating density functional theory calculations and comparison of PDFs can be used to determine the crystal structure of unknown compounds, allowing for the identification of metastable configurations and stacking disorders.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jonas Ruby Sandemann, Thomas Bjorn Egede Gronbech, Kristoffer Andreas Holm Stockler, Feng Ye, Bryan C. Chakoumakos, Bo Brummerstedt Iversen
Summary: ZnFe2O4 exhibits spin-glass transition and has dominant ferromagnetic and antiferromagnetic correlations. The 3D-m Delta PDF method is used to visualize the local magnetic ordering preferences.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Nils Lau Nyborg Broge, Andreas Dueholm Bertelsen, Frederik Sondergaard-Pedersen, Bo Brummerstedt Iversen
Summary: High-entropy alloys (HEAs) are a promising class of materials with extraordinary properties and customization potential through stoichiometry changes. This study presents a solvothermal method for synthesizing eight-component Pt-Ir-Pd-Rh-Ru-Cu-Ni-Co nano-HEA nanoparticles, which can be produced in large quantities. The method relies on simple autoclaves and in situ X-ray scattering experiments suggest auto-catalyzed growth of the particles, extending understanding of HEA nanomaterials.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Peter Skjott Thorup, Rasmus Stubkjaer Christensen, Martin Roelsgaard, Bo Brummerstedt Iversen
Summary: The segmented beta-Zn4Sb3 pellets with ion-blocking steel interfaces exhibit improved stability under thermoelectric operating conditions, as shown by quantitative phase analysis and microstructure analysis.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Jonas Beyer, Thomas Bjorn Egede Gronbech, Jiawei Zhang, Kenichi Kato, Bo Brummerstedt Iversen
Summary: The electron density and thermal motion of diamond were studied using synchrotron powder X-ray diffraction. The thermal motion was decoupled from the electron density using theoretical static structure factors from density functional theory calculations. The results showed harmonic and isotropic thermal motion, and good agreement was observed between experimental atomic displacement parameters and calculations. The Debye temperature of diamond was experimentally determined to be 1883 (35) K. The temperature dependence of the electron density at the bond critical point was found to be constant throughout the temperature range, confirming the validity of the crystallographic convolution approximation for diamond.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Lise Joost Stockler, Lennard Krause, Bjarke Svane, Kasper Tolborg, Bo Richter, Seiya Takahashi, Tomoki Fujita, Hidetaka Kasai, Michihiro Sugahara, Ichiro Inoue, Eiji Nishibori, Bo Brummerstedt Iversen
Summary: Despite the scientific possibilities, the application of serial femtosecond crystallography for small-unit-cell systems has been limited due to the lack of reliable data reduction methods. However, a data reduction pipeline capable of fully automated handling has been developed, allowing successful reduction and structure solving of a compound. The pipeline is expected to open up new research opportunities in small-unit-cell serial femtosecond crystallography experiments.
Article
Chemistry, Multidisciplinary
Jiawei Zhang, Daisuke Ishikawa, Michael M. Koza, Eiji Nishibori, Lirong Song, Alfred Q. R. Baron, Bo B. Iversen
Summary: We have revealed the correlation between loosely bonded atoms and strong anharmonicity in thermoelectric material InTe, using chemical bonding analysis, inelastic X-ray and neutron scattering, and first principles phonon calculations. Our findings indicate that highly anharmonic phonons in InTe arise from the covalency between delocalized In1+ 5s(2) lone pair electrons and Te 5p states. This work provides insights into the microscopic origin of strong anharmonicity in rattling atoms and has implications for designing efficient thermoelectric materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Applied
Karl F. F. Fischer, Bjarke B. Demant, Lasse R. Jorgensen, Bo B. Iversen
Summary: Ruthenium arsenide can be made p-type by adding germanium, and it has a wide substitution range without affecting stability. RuAs2-xGex (x = 0.02, 0.04, 0.08, 0.16, 0.32, and 0.64) shows that the saturation limit of germanium is between 0.16 and 0.32. The electrical contribution to thermoelectric performance is greatly improved with a power factor of 1.03 mW/(m K-2). However, the lattice rigidity is not affected by substitution, as the Debye temperature remains around 420 K, resulting in a modest maximum zT of 0.11.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Sajesh P. Thomas, Anna Worthy, Espen Z. Eikeland, Amy J. Thompson, Arnaud Grosjean, Kasper Tolborg, Lennard Krause, Kunihisa Sugimoto, Mark A. Spackman, John C. McMurtrie, Jack K. Clegg, Bo B. Iversen
Summary: This article reports a mechanically flexible one-dimensional coordination polymer that exhibits elastic bending. By utilizing various techniques including XRD, high-pressure crystallography, synchrotron micro-XRD mapping, and high-resolution synchrotron X-ray charge density analysis, the inter and intra-chain bonding as well as structural flexibility were quantitatively investigated. The results reveal that the helical coordination polymer behaves like a spring when subjected to external stimuli. The exceptional coordination sphere flexibility, attributed to the presence of Jahn-Teller distorted coordination bonds, contributes to the polymer's flexibility.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Brian Dusolle, Veronique Jubera, Evgeniy S. Ilin, Patrick Martin, Gilles Philippot, Matthew R. . Suchomel, Bo B. Iversen, Samuel Marre, Cyril Aymonier
Summary: Extensive research on nanosized ZnO finds its optical properties challenging to control due to various possible defects producing emissions in the visible range. A low-temperature, supercritical-fluid-driven synthesis proposed by our group produces isotropic nanosized particles with a pure excitonic emission comparable to single crystals. This article reports the growth mechanism and optical properties of the excitonic emission, as well as its phonon coupling with the E2 high vibrational mode at liquid helium temperatures.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Nikolaj Roth, Bo Brummerstedt Iversen
Summary: The superionic conductor Cu2-xSe has been studied and the large vibrations with extreme anharmonicity of Cu ions within a tetrahedron-shaped volume in the structure have been observed. The analysis of electron density suggests infrequent jumps between sites, supporting recent quasi-elastic neutron scattering data and challenging the phonon-liquid picture. The low thermal conductivity is likely not caused by the diffusion of Cu ions.
Article
Chemistry, Multidisciplinary
Martin Roelsgaard, Magnus Klove, Rasmus Christensen, Andreas D. Bertelsen, Nils L. N. Broge, Innokenty Kantor, Daniel Risskov Sorensen, Ann-Christin Dippel, Soham Banerjee, Martin V. Zimmermann, Philipp Glaevecke, Olof Gutowski, Mads Ry Vogel Jorgensen, Bo Brummerstedt Iversen
Summary: Understanding nucleation and growth mechanisms in hydro- and solvothermal conditions is crucial for tailoring functional nanomaterials. High-energy synchrotron radiation enables real-time characterization of nanocrystals using powder X-ray diffraction and X-ray total scattering. Recent developments in in situ setups at PETRA III and MAX IV beamlines allow for studying nucleation and growth phenomena in solvothermal synthesis, providing data for Rietveld refinement and pair distribution function refinement within 4 ms.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2023)
Article
Chemistry, Physical
Lise Joost Stockler, Rasmus Stubkjaer Christensen, Magnus Klove, Andreas Dueholm Bertelsen, Anders Baek Borup, Lennard Krause, Seiya Takahashi, Tomoki Fujita, Hidetaka Kasai, Ichiro Inoue, Eiji Nishibori, Bo Brummerstedt Iversen
Summary: Promising results were obtained from PDF analysis using X-ray scattering data on a suspension of HfO2 nanoparticles measured at the SACLA XFEL facility. The study encourages further research in ultrafast structural science.
Article
Chemistry, Multidisciplinary
Jonas Ruby Sandemann, Kristoffer Andreas Holm Stockler, Xiaoping Wang, Bryan C. Chakoumakos, Bo Brummerstedt Iversen
Summary: Accurate structural models are crucial for understanding the structure-property relationships in functional materials. This study focuses on the complex crystal structures of spinels and establishes a benchmark crystal structure for defect-free spinel ferrite ZnFe2O4. Various diffraction techniques are used to provide reference data for testing and refining structural models. The results demonstrate the significance of atomic displacement parameters in accurately describing the cation inversion in spinel-type materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Ida Gjerlevsen Nielsen, Magnus Klove, Martin Roelsgaard, Ann-Christin Dippel, Bo Brummerstedt Iversen
Summary: In this study, the formation mechanisms and crystal structure transformations of gallium oxides during solvothermal synthesis were investigated using in situ X-ray diffraction. It was found that the formation mechanism of γ-Ga2O3 involves the transformation from γ-Ga2O3 to β-Ga2O3, while GaOOH and Ga5O7OH form in aqueous solvent at low temperatures. The properties of the resulting products can be controlled by adjusting synthesis parameters such as temperature, heating rate, solvent and reaction time.
