Article
Materials Science, Ceramics
Wei-Hao Chen, Chia-Yueh Chou, Bao-Jhen Li, Shao-Liang Cheng, Cheng-Yi Liu
Summary: Columnar wurtzite grains were found in sputtered ZnO thin films deposited on a PET substrate, with greater fracture toughness compared to sputtered indium tin oxide thin films. High-resolution TEM images show that both edge and screw dislocations were present in the sputtered ZnO thin films, contributing to plastic deformation under tensile stress.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
David B. Berkinsky, Andrew H. Proppe, Hendrik Utzat, Chantalle J. Krajewska, Weiwei Sun, Tara Sverko, Jason J. Yoo, Heejae Chung, Yu-Ho Won, Eunjoo Jang, Moungi G. Bawendi
Summary: Red-emitting InP/ZnSe/ZnS quantum dots (QDs) have narrower line widths than typically synthesized CdSe QDs, making them suitable for high color purity displays. Our analysis reveals that at low temperatures, phonon scattering and fine-structure splitting are the main broadening mechanisms, while at elevated temperatures, phonon scattering dominates and optical scattering plays a minor role in line broadening. These findings can inform the rational design of QD materials with narrower line widths.
Article
Chemistry, Physical
Peter P. Murmu, Akhil Shettigar, Shen V. Chong, Zihang Liu, Dana Goodacre, Vedran Jovic, Takao Mori, Kevin E. Smith, John Kennedy
Summary: Oxygen vacancies have a significant impact on the phase separation and thermoelectric properties of ITO films, affecting factors such as electrical conductivity, Seebeck coefficient, optical transmission, and power factor. Tuning the stoichiometry of ITO films by adjusting oxygen partial pressure during deposition can lead to phase separation and improved optical transparency, but may result in a decrease in power factor.
JOURNAL OF MATERIOMICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Ramees Peedika Paramban, Zhifang Guo, Glen B. Deacon, Peter C. Junk
Summary: Treatment of [Sm(DippForm)(2)(thf)(2)] with 1,3,5,7-cyclooctatetraene in toluene under reductive conditions leads to the formation of an inverse sandwich dinuclear complex [Sm-2(DippForm)(4)(COT)] (1). However, in THF, it generates [Sm(DippForm)(COT)(thf)(2)] (2) and [Sm(DippForm)(2)(O-C4H8-DippForm)(thf)] (3). Furthermore, 1 gives 2 and 3 upon treatment with THF.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Alexander N. Selikhov, Ivan Lapshin, Anton Cherkasov, Georgy K. Fukin, Alexander A. Trifonov
Summary: Various half-sandwich complexes were synthesized under different reaction conditions, indicating the versatility of the reactions towards ligand substitution and complex formation.
Article
Nanoscience & Nanotechnology
Yumi Saito, Takamichi Matsuno, Quansheng Guo, Takao Mori, Makoto Kashiwagi, Atsushi Shimojima, Hiroaki Wada, Kazuyuki Kuroda
Summary: Metal oxides, particularly indium tin oxide (ITO), are promising candidates for thermoelectric materials due to their high chemical stabilities. In this study, nanoporous ITOs with large crystallite sizes were successfully prepared using indium chloride as a source of indium and colloidal silica nanoparticles as templates. The controlled pore structure significantly reduced thermal conductivity while maintaining electrical conductivity, showing the potential for independent control of these properties in thermoelectric materials.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Di Wang, Guang-Hui Chen, Lv-Bing Yuan, Cheng-Cheng Feng, Jian Zhang, Lei Zhang
Summary: This study reports the first examples of inorganic macrocyclic tin-oxo clusters stabilized by sulfate ligands, demonstrating interesting mixed valence behaviors. Introducing other metal ions can alter the structure of tin clusters and significantly improve their catalytic activities.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Gwang-Bok Kim, Nuri On, Taikyu Kim, Cheol Hee Choi, Jae Seok Hur, Jun Hyung Lim, Jae Kyeong Jeong
Summary: In0.22Zn delta Sn0.78-delta O1.89-delta (delta = 0.55) films with a single spinel phase are successfully grown at a low temperature (300 degrees C) through careful cation composition design and a catalytic chemical reaction. Thin-film transistors (TFTs) with amorphous In0.22Zn delta Sn0.78-delta O1.89-delta (delta = 0.55) channel layers show reasonable mobility, while TFTs with polycrystalline spinel In0.22Zn delta Sn0.78-delta O1.89-delta (delta = 0.55) channel layers exhibit high field-effect mobility and excellent stability.
Article
Chemistry, Inorganic & Nuclear
Diana G. G. Fukina, Valeria A. A. Shotina, Aleksey V. V. Boryakov, Sergey V. V. Telegin, Natalia S. S. Volkova, Aleksandra V. V. Koroleva, Evgeny V. V. Zhizhin, Evgeny V. V. Suleimanov
Summary: Two isostructural compounds, Rb+V0.1253+V0.6255+Te1.256+O6 and Cs+V0.1253+V0.6255+Te1.256+O6, were synthesized by solid-state reaction. X-ray diffraction analysis confirmed the crystal structure to be beta-pyrochlore structure with cubic space group Fd-3m (Z=8). The compounds displayed a narrow band gap of approximately 0.6 eV in the infrared range, and the vanadium oxidation states were confirmed to be 3+ and 5+ through X-ray photoelectron spectroscopy. The thermal behavior of the compounds was investigated, with RbV0.75Te1.25O6 decomposing into an amorphous phase and CsV0.75Te1.25O6 transforming into a new beta-pyrochlore compound with a different composition.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
James D. Parish, Michael W. Snook, Andrew L. Johnson
Summary: A family of tin(ii) heteroleptic complexes and homoleptic systems were successfully synthesized and structurally characterized. NMR spectroscopy and single-crystal X-ray diffraction studies were used for comprehensive characterization. Thermal behavior of the complexes was investigated to determine their suitability as ALD precursors for SnO thin films deposition.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
Julie-Ann Hoffman, Ziba S. H. S. Rajan, Darija Susac, Mangaka C. Matoetoe, Rhiyaad Mohamed
Summary: In this study, IrOx nanoparticles were deposited on tin-doped indium oxide (ITO) supports by a metal-organic chemical deposition (MOCD) technique. It was found that high nanoparticle coverage increased the stability of ITO, and the specific surface area of ITO supports influenced the nature of deposited IrOx nanoparticles for enhanced OER activity. The most stable OER catalyst had highly dispersed, small (2.4 +/- 0.7 nm), predominantly metallic Ir nanoparticles with a high mass-specific OER activity of 207 +/- 34 A gIr-1.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Genrikh N. Gerasimov, Maria I. Ikim, Vladimir F. Gromov, Olusegun J. Ilegbusi, Leonid I. Trankhtenberg
Summary: The study demonstrates the formation of clusters with specific structure and sensory properties in SnO2-In2O3 composites by controlling the SnO2 concentration, and reveals the impact of different synthesis methods on the performance of the composites.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Multidisciplinary
Miriam Winkelmann, Edoardo Di Napoli, Daniel Wortmann, Stefan Blugel
Summary: The study introduces a general method for solving the modified Helmholtz equation with periodic charge distribution, and discusses the differences between the Poisson and modified Helmholtz equations, as well as the algorithmic changes required for the solver.
FRONTIERS IN PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Concepcion Avila-Montiel, Hugo Tlahuext, Armando Ariza, Carolina Godoy-Alcantar, Antonio R. Tapia-Benavides, Dra. Margarita Tlahuextl
Summary: We reported the synthesis of eight indium coordination compounds derived from amino amides 1-8 and InCl3. Crystallographic and NMR studies revealed the unusual chelation coordination of the metal ion to the amine and carbonyl groups of the ligands. The presence of formation-breaking and interchange equilibria were evidenced by vibrational, Raman, and UV spectroscopy studies, indicating the potential biological interchange of In3+ using these coordination compounds.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Carsten Mueller, Justin Schu, Bernd Morgenstern, Michael Zimmer, Marc Schmidtmann, Andre Schaefer
Summary: Phosphanyl-substituted tin(ii) half sandwich complexes, which form head-to-tail dimers due to the Lewis acidic tin center and Lewis basic phosphorous atom, were reported. Their properties and reactivities were investigated both experimentally and theoretically. Furthermore, related transition metal complexes of these species are presented.
Article
Physics, Condensed Matter
Heike C. Herper, Olga Yu Vekilova, Sergei I. Simak, Igor Di Marco, Olle Eriksson
JOURNAL OF PHYSICS-CONDENSED MATTER
(2020)
Article
Materials Science, Multidisciplinary
Fabrizio Cossu, Krisztian Palotas, Sagar Sarkar, Igor Di Marco, Alireza Akbari
NPG ASIA MATERIALS
(2020)
Article
Physics, Multidisciplinary
Marina Pivetta, Francois Patthey, Igor Di Marco, Arya Subramonian, Olle Eriksson, Stefano Rusponi, Harald Brune
Article
Materials Science, Multidisciplinary
Shaohan Li, Weiwei Sun, Yi Luo, Jin Yu, Litao Sun, Bao-Tian Wang, Ji-Xuan Liu, Guo-Jun Zhang, Igor Di Marco
Summary: The study utilized a computational approach combining density functional theory and evolutionary algorithm to search for the favorable structures of P- and S-glued ternary borides terminated by Nb metal, revealing their energetic and dynamic stability. Additionally, unusual thermal conductivity behaviors were observed in the six materials, with Nb2PB2 and Nb2SC standing out for their significantly different thermal conductivity values compared to the currently reported range.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Fabrizio Cossu, Heung-Sik Kim, Biplab Sanyal, Igor Di Marco
Summary: Using electronic structure calculations, we demonstrate that a (111)-oriented (LaMnO3)(12)/(SrMnO3)(6) superlattice maintains a half-metallic ferromagnetic character despite its large thickness, which is attributed to strain and octahedral connectivity between the layers. Interestingly, the maximum magnetization is observed inside the LaMnO3 region rather than at the interface, in contrast to the behavior observed for the (001) orientation. The inter-atomic exchange coupling suggests that the magnetic order arises from the double-exchange mechanism, despite competing interactions inside the SrMnO3 region.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
S. Sarkar, F. Cossu, P. Kumari, A. G. Moghaddam, A. Akbari, Y. O. Kvashnin, I Di Marco
Summary: This work presents an ab-initio computational study on the electronic and magnetic properties of transition metal adatoms on a monolayer of NbSe2. It is found that Cr, Mn, Fe, and Co preferentially sit above the Nb atom, leading to strong hybridization with the d states. The inter-atomic exchange coupling exhibits oscillatory behavior accompanied by exponential decay, consistent with the theory for a damped Ruderman-Kittel-Kasuya-Yosida interaction. The results suggest that the magnetic coupling of the investigated adatoms is connected to the fine details of their Fermi surface.
Article
Chemistry, Physical
Dhani Nafday, Christine Richter, Olivier Heckmann, Weimin Wang, Jean-Michel Mariot, Uros Djukic, Ivana Vobornik, Patrick Lefevre, Amina Taleb-Ibrahimi, Julien Rault, Laurent Nicolai, Chin Shen Ong, Patrik Thunstrom, Karol Hricovini, Jan Minar, Igor Di Marco
Summary: In this study, angle-resolved photoemission spectroscopy and density functional theory are used to investigate the electronic structure of self-assembled Bi nanolines on the InAs(100) surface. The results suggest the presence of a flat band associated with the Bi nanolines, indicating a strongly polarized conductivity that makes them suitable for nanowire applications in nanotechnology. The coexistence with an accumulation layer indicates further functionalization potential.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
M. Yazdani-Kachoei, S. Li, W. Sun, S. Mehdi Vaez Allaei, I. Di Marco
Summary: This study investigates the impact of chemical pressure on the thermoelectric properties through ab initio calculations, highlighting the importance of volume change in accurately determining thermoelectric efficiency. The findings suggest that TaRuAs material is a promising candidate for thermoelectric applications due to its high efficiency at zero pressure and potential for further improvement through small volume changes.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Debjani Karmakar, Manuel Pereiro, Md. Nur Hasan, Ritadip Bharati, Johan Hellsvik, Anna Delin, Samir Kumar Pal, Anders Bergman, Shivalika Sharma, Igor Di Marco, Patrik Thunstrom, Peter M. Oppeneer, Olle Eriksson
Summary: We have investigated the dynamic magnetic properties of V-based kagome stibnite compounds by combining magnetic parameters extracted from ab initio calculations with atomistic spin dynamics simulations. Our calculations show the existence of a complex magnetic landscape, including commensurate and incommensurate spin spirals, in addition to a ferromagnetic order. These chiral magnetic textures may be the key to understanding the observed inherent breaking of symmetry.
Article
Materials Science, Multidisciplinary
S. Sarkar, O. Eriksson, D. D. Sarma, I. Di Marco
Summary: This article investigates the structural and electronic properties of the ZnSexS1-x solid solution alloy in the wurtzite structure using density functional theory. The study shows that the bond lengths between nearest neighbors in the ZnS and ZnSe compounds are almost preserved, but start to follow Vegard's law from the third shell onward. The deformation of the structure is found to be the main cause of the deviation from linearity observed in the band gap. The difference in stiffness between ZnS and ZnSe plays a significant role in the asymmetric behavior of the bowing parameter.
Article
Materials Science, Multidisciplinary
Tinku Dan, Ashutosh Mohanty, Anirban Dutta, Rahul Mahavir Varma, Sagar Sarkar, Igor Di Marco, Olle Eriksson, Edmund Welter, Simone Pollastri, Luca Olivi, K. R. Priolkar, D. D. Sarma
Summary: The Vegard's law accurately describes the evolution of lattice parameters in solid solutions, with investigations revealing common features between cationic and anionic solid solutions, while also questioning the accuracy of the concept of chemical pressure. Additionally, there were qualitative differences found between cationic and anionic solid solutions.
Article
Materials Science, Multidisciplinary
O. Gorbatov, G. Johansson, A. Jakobsson, S. Mankovsky, H. Ebert, I Di Marco, J. Minar, C. Etz
Summary: By combining ab initio calculations with experimental data, this study successfully determines the magnetic isotropic and Dzyaloshinskii-Moriya interactions in yttrium iron garnet, with calculated coupling constants matching available experimental results. Additionally, linear spin-wave theory is used to replicate the experimental magnon spectrum, including the spin-wave gap and stiffness. The study also discusses the detailed method of calculating exchange coupling constants for large magnetic systems like complex oxides using the Korringa-Kohn-Rostoker formalism.
Article
Physics, Multidisciplinary
Somnath Jana, R. S. Malik, Yaroslav O. Kvashnin, Inka L. M. Locht, R. Knut, R. Stefanuik, Igor Di Marco, A. N. Yaresko, Martina Ahlberg, Johan Akerman, Raghuveer Chimata, Marco Battiato, Johan Soderstrom, Olle Eriksson, Olof Karis
PHYSICAL REVIEW RESEARCH
(2020)
Article
Materials Science, Multidisciplinary
Sangqi Xiong, Xin Li, Xiangwei Wu, Jin Yu, Oleg Gorbatov, Igor Di Marco, Paul R. C. Kent, Weiwei Sun
COMPUTATIONAL MATERIALS SCIENCE
(2020)
Article
Materials Science, Multidisciplinary
W. H. Appelt, A. Oestlin, I Di Marco, I Leonov, M. Sekania, D. Vollhardt, L. Chioncel
