Article
Materials Science, Multidisciplinary
M. G. Brik, C-G Ma, M. Piasecki, A. Suchocki
Summary: The structural and electronic properties of the YAlO3 crystal were calculated from first-principles, showing the impact of Ce3+ doping and antisite defects on the energy level structure of the crystal.
Article
Chemistry, Multidisciplinary
Duy Khanh Nguyen, Chu Viet Ha, Le Hong Gam, J. Guerrero-Sanchez, D. M. Hoat
Summary: The effects of doping with alkaline earth metals (AEMs) on the structural, electronic, and magnetic properties of indium nitride (InN) monolayers are investigated. The results show that AEMs doping induces local structural distortion and half-metallicity, which have potential applications in the preparation of 2D spintronic materials.
Editorial Material
Chemistry, Multidisciplinary
Zhi-Hao Wang, Su-Huai Wei, Xie Zhang
Summary: In this article, the authors proposed the use of CuI-CuBr alloys as a hole-density-tunable p-type transparent semiconductor and attributed the acceptor state to Cu vacancies through first-principles calculations. However, it is found that the first-principles results in the paper are unphysical and misleading due to the adoption of an incorrect level of theory and the lack of a rigorous methodology for computing defect formation energies.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Nan Yan, Yan Gao, Junjie Yang, Zhimin Fang, Jiangshan Feng, Xiaojun Wu, Tao Chen, Shengzhong (Frank) Liu
Summary: To improve the efficiency of wide-band gap perovskite solar cells, the issue of open-circuit voltage deficit needs to be addressed. By passivating the perovskite surface with ammonium salts, the V-oc deficit can be effectively reduced. Surface gradient passivation using p-FPEAI demonstrates the most efficient passivation effect, leading to a record-efficiency of 21.63%.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Multidisciplinary
Fangzhou Zhao, Mark E. Turiansky, Audrius Alkauskas, Chris G. Van de Walle
Summary: Trap-assisted Auger-Meitner recombination is highlighted as a dominant nonradiative process in wide-band-gap materials, and a first-principles methodology is presented to determine the rates of this process in semiconductors or insulators due to defects or impurities.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Kang Xu, Zhongfei Xu, Liang Wang, Haifeng Feng, Feng Pan, Jincheng Zhuang, Yi Du, Weichang Hao
Summary: In this study, the effects of intrinsic defects and hydrogen on the electronic structure of BiOCl were investigated using first-principles, revealing that intrinsic defects play a predominant role in carrier transfer. This work offers fundamental insights for regulating the photocatalytic performance of BiOX (X = Cl; Br; I) by defect engineering.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Ceramics
U. C. Matur, I. P. Duru, D. Akcan
Summary: In this study, Mg-doped zinc oxide (MZO) thin films were deposited by sol-gel dip coating method to improve their physical properties. The structural and optical properties were investigated using XRD analysis, UV-VIS spectroscopy, and PL spectroscopy. The electronic properties were determined using the DFTB+ method. The experimental results were compared with theoretical calculations.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
Jin Chen, Chun-Li Hu, Jiang-Gao Mao
Summary: A new mixed alkali-metal gallium iodate-fluoride, LiGaF2(IO3)(2), with a wide band gap and large birefringence was successfully synthesized in this study. It shows potential as an optical crystal material for use in the visible to UV region.
SCIENCE CHINA-MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Chu Viet Ha, L. T. Ha, Do Thi Hue, Duy Khanh Nguyen, Dang Tuan Anh, J. Guerrero-Sanchez, D. M. Hoat
Summary: In this work, the electronic and magnetic properties of graphene-like XC (X = Si and Ge) monolayers with adsorbed H, O, and F atoms are investigated using spin-polarized first-principles calculations. H and F adsorption greatly magnetizes SiC and GeC monolayers, while O adsorption preserves their non-magnetic nature. Additionally, O adsorption leads to a significant reduction in the band gap.
Article
Chemistry, Physical
Jagabandhu Pradhan, R. L. Nayak, M. P. K. Sahoo, A. K. Pattanaik
Summary: Defect-dipole and defect-clusters play a significant role in controlling the dielectric behavior in La/Nd co-doped SrTiO3 system, leading to improved dielectric performance and reduced band gap. The doped samples exhibit ferroelectric behavior with enhanced dielectric maximum, attributed to the suppression of grain boundary conductivity and enhancement of grain conductivity due to defect dipoles/clusters within the grain. Additionally, the presence of V ''(Sr) and V-0(center dot center dot) is supported by photoluminescence analysis.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Wenjing Qi, Jiale Li, Peng Wang, Hao Ling, Xinpeng Zhang, Xiangyu Li, Lei Tao, Xue Fu, Khumal Sohail, Linchuan Ma, Jingshan Luo, Yuelong Li
Summary: The controlled crystallization process is crucial for the morphological quality of wide-band-gap perovskite absorbers, especially with excessive bromide ions. Surface defects and non-radiative recombination are major obstacles for highly efficient wide-band-gap perovskite solar cells (PSCs). In this study, 1.65 eV wide-band-gap PSCs were fabricated using a sequential deposition method, resulting in highly reproducible perovskite absorbers with tailored morphology. The addition of NH4Cl facilitated controlled crystallization, leading to larger and more uniform grains and fewer bulk defects. Furthermore, (NH4)2SO4 as a passivation layer reduced surface defects and improved hydrophobicity. The synergistic effect of ammonium salts resulted in a high V_OC of 1.18 V and an optimal efficiency of 20.43% for 1.65 eV wide-band-gap PSCs constructed by a two-step deposition process. These findings highlight the effectiveness of the sequential deposition method and the use of proper ammonium salts for highly efficient and stable wide-band-gap PSCs.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
S. Aydin
Summary: In this study, the effects of Ho-doping rate on the electronic and optical properties of ZnO films were analyzed using First Principles calculations. The band structure, optical properties, and density of states of different Ho-doped ZnO samples were calculated and compared. The results showed that the band gap first decreased and then increased with increasing Ho content, and the optical properties of Ho-doped ZnO exhibited blue shift and red shifts in various characterizations. The calculations confirmed that Ho-doping could heal ZnO and were consistent with experimental results.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Engineering, Electrical & Electronic
[Anonymous]
Summary: Authors are requested to submit unpublished manuscripts for inclusion in an upcoming event.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2022)
Article
Chemistry, Physical
Waldemar Kaiser, Marcelo Carignano, Asma A. Alothman, Edoardo Mosconi, Ali Kachmar, William A. Goddard, Filippo De Angelis
Summary: First-principles molecular dynamics is used to study the dynamical properties of metal-halide perovskites, with hybrid functional PBE0 providing results in good agreement with experimental data for CsPbI3, emphasizing the necessity of hybrid functionals for accurate characterization of MHPs.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Nanoscience & Nanotechnology
Xuexi Yan, Qianqian Jin, Yixiao Jiang, Tingting Yao, Xiang Li, Ang Tao, Chunyang Gao, Chunlin Chen, Xiuliang Ma, Hengqiang Ye
Summary: Crystal defects play a crucial role in the degradation and failure of semiconductor materials and devices. This study investigates the atomic structure and band gap of inversion domain boundaries (IDBs) in AlN and finds that the band gap of IDBs is significantly lower than that of bulk AlN. The research successfully determines the band gap of defects, providing a pathway for quantitatively evaluating the impact of defects on the performance of semiconductor materials and devices.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Applied
Kaiqi Xu, Athanasios Chatzitakis, Sanne Risbakk, Mingyi Yang, Paul Hoff Backe, Mathieu Grandcolas, Magnar Bjoras, Truls Norby
Summary: In this study, Co-based cocatalysts were electrodeposited on mesoporous Ta3N5 nanotubes to achieve a photocurrent density of 6.3 mA/cm(2) at 1.23 V vs. SHE under simulated solar illumination. The best performing electrode not only exhibited high photocurrent density, but also improved stability under intense photoelectrochemical water splitting conditions. The dual function of the cocatalyst in enhancing both photoelectrochemical performance and stability was highlighted.
Article
Chemistry, Physical
A. Lysik, T. Wejrzanowski, K. Cwieka, J. Skibinski, J. Milewski, F. M. B. Marques, T. Norby, W. Xing
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2020)
Article
Chemistry, Physical
Iga Szpunar, Ragnar Strandbakke, Magnus Helgerud Sorby, Sebastian Lech Wachowski, Maria Balaguer, Mateusz Tarach, Jose M. Serra, Agnieszka Witkowska, Ewa Dzik, Truls Norby, Maria Gazda, Aleksandra Mielewczyk-Gryn
Article
Materials Science, Multidisciplinary
J. Mayandi, R. K. Madathil, C. Abinaya, K. Bethke, V. Venkatachalapathy, K. Rademann, T. Norby, T. G. Finstad
Summary: This study reports on the structural and electrical characterization of zinc oxide material containing aluminum prepared using a co-precipitation technique with different zinc and aluminum precursors. The resulting material exhibits a nanostructured form with significantly reduced thermal conductivity.
Article
Chemistry, Physical
Xiaolan Kang, Chrysanthi Berberidou, Augustinas Galeckas, Calliope Bazioti, Einar Sagstuen, Truls Norby, Ioannis Poulios, Athanasios Chatzitakis
Summary: Defect-engineering of TiO2 can significantly affect its photocatalytic properties for degrading persistent pollutants. Introducing a combination of defects through post-annealing under different reducing atmospheres can improve the photocatalytic performance, especially for water purification and disinfection under visible light illumination.
Article
Instruments & Instrumentation
Raphael Schuler, Reshma K. Madathil, Truls Norby
Summary: The high temperature thermoelectric test setup is designed for the NORECS ProboStat (TM) sample holder cell, allowing testing of various interconnects and thermoelectric materials performance in controlled atmospheres.
The comparison between predicted and actual module performance highlights the importance of testing materials in combination, including interconnects.
The versatile four-leg setup enables match-screening, performance evaluation, and long-term stability studies under realistic operational conditions.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2021)
Article
Chemistry, Physical
K. Cwieka, A. Lysik, T. Wejrzanowski, T. Norby, W. Xing
Summary: This paper demonstrates the influence of modifications in microstructure and chemical composition on the electrochemical behavior of cathodes for molten carbonate fuel cells (MCFCs). By designing new three-layer cathode structures, combining porous silver, nickel oxide, and nickel foam layers, it is possible to enhance cell performance, decrease internal resistance, and improve charge transfer and mass transport efficiency.
JOURNAL OF POWER SOURCES
(2021)
Article
Chemistry, Physical
Kaiqi Xu, Athanasios Chatzitakis, Paul Hoff Backe, Qiushi Ruan, Junwang Tang, Frode Rise, Magnar Bjoras, Truls Norby
Summary: This study achieved stable and efficient reduction of CO2 to formate in a bio-hybrid PEC cell using a novel cathode and efficient regeneration mechanism, approaching the efficiency of natural photosynthesis.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Vijayan Sobhana Dilimon, Ragnar Strandbakke, Truls Norby
Summary: This study investigated the impedance spectroscopy of Au electrodes on GDC-LNC composite electrolytes in O2 and O2+CO2 atmospheres. The results suggest that CO2 adsorption in O2+CO2 atmospheres hinders oxygen adsorption and slows down oxygen reduction kinetics. Incorporating LNC melt into GDC reduces polarisation resistance in O2 atmospheres, but increases it in O2+CO2 atmospheres due to the blocking adsorption of CO2.
JOURNAL OF POWER SOURCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Reshma K. K. Madathil, Truls Norby
Summary: This study introduces the use of stable and highly conducting ceramic oxide as interconnects in oxide thermoelectric generators, reducing contact resistance and improving performance and durability.
SOLID STATE SCIENCES
(2022)
Article
Chemistry, Physical
Xiaolan Kang, Athanasios Chatzitakis, Thomas Aarholt, Xinwei Sun, Chiara Negri, Truls Norby
Summary: Water adsorption and surface protonic conduction on different crystal facets of nanocrystalline TiO2 have been investigated in wet atmospheres. The adsorption behavior and protonic conductivity vary significantly depending on the crystal facets. The structure of the water layers, coverage of dissociable water, and activation enthalpies for proton migration all contribute to the differences observed in surface properties.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Xiaolan Kang, Vilde Mari Reinertsen, Kevin Gregor Both, Augustinas Galeckas, Thomas Aarholt, Oystein Prytz, Truls Norby, Dragos Neagu, Athanasios Chatzitakis
Summary: There is a growing demand to control and enhance the stability and efficacy of nanoparticles (NPs) for photo- and electrochemical energy conversion applications. The galvanic replacement/deposition method offers a simpler and safer approach to produce a wide range of hybrid nanostructures with increased tailorability. These bimetallic nanostructures, supported on SrTiO3, show exceptional activity in plasmon-assisted photoelectrochemical water oxidation reactions.
Article
Chemistry, Multidisciplinary
Lulu Jiang, Truls Norby, Donglin Han
Summary: We investigated the proton conducting properties of doped SrZrO3 and found that it exhibits higher transport numbers and other advantages as an electrolyte in proton ceramic electrochemical cells. Through analysis of the chemical expansion properties of SrZr0.9Y0.1O3-δ (SZY10), we determined the partial conductivities of ions and electron holes, as well as the high ionic transport numbers in oxidizing atmospheres and the high electron transport numbers in reducing atmospheres. These results are explained based on defect chemistry and a brick layer model.
Article
Chemistry, Multidisciplinary
Maki Torimoto, Shuhei Ogo, Yudai Hisai, Naoya Nakano, Ayako Takahashi, Quanbao Ma, Jeong Gil Seo, Hideaki Tsuneki, Truls Norby, Yasushi Sekine
Article
Chemistry, Multidisciplinary
Yudai Hisai, Kota Murakami, Yukiko Kamite, Quanbao Ma, Einar Vollestad, Ryo Manabe, Taku Matsuda, Shuhei Ogo, Truls Norby, Yasushi Sekine
CHEMICAL COMMUNICATIONS
(2020)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)