Article
Chemistry, Multidisciplinary
Bakhtiar Ul Haq, Salem AlFaify, R. Ahmed, Muhammad Haider Khan, M. M. Alsardia, I. B. Khadka, Se-Hun Kim
Summary: In this study, the polytypism of gallium phosphide (GaP) was explored to generate new polytypes with structures resembling SiC, wz, sp, and β-BeO. These polytypes demonstrated promising absorption capabilities for visible and UV light, along with good dynamical stability. The predictions suggest that the novel polytypes of GaP could be useful for electronic and optoelectronic devices.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Amal Kishore, Harshita Seksaria, Anu Arora, Abir De Sarkar
Summary: This study investigates the impact of the dielectric environment on the size and binding energy of excitons in atomically thin, semiconducting monolayers [XPSe3, X = (Cd, Zn)]. Findings show an increase in exciton size (and decrease in exciton binding energy) as environmental screening increases. These findings have implications for photocatalytic water splitting and the design of next-generation optoelectronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Amina Nazim, Bushra Parveen
Summary: This research synthesized and characterized zinc sulfide (ZnS) nanoparticles with different metal contents using hydrothermal method. The results showed that increasing the metal content improved the properties of the nanoparticles and allowed for tuning of the band gap, making them suitable for ultra-wide-band gap applications.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2023)
Article
Chemistry, Inorganic & Nuclear
Abeer Mera, Muhammad Awais Rehman
Summary: In this study, the properties of Ae2TlCoF6 (Ae = Rb, Cs) double perovskite materials were investigated using density functional theory (DFT). It was found that these materials exhibit stability and excellent optical, mechanical, and thermoelectric properties. The results suggest their potential applications in solar cells.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Samreen Khan, Frank Angeles, John Wright, Saurabh Vishwakarma, Victor H. Ortiz, Erick Guzman, Fariborz Kargar, Alexander A. Balandin, David J. Smith, Debdeep Jena, H. Grace Xing, Richard Wilson
Summary: The study aims to investigate the impact of bulk vibrational properties and interfacial structure on thermal transport at interfaces in wide band gap semiconductor systems. The results suggest that thermal conductance depends on the bulk phonon properties of the softer material and the interfacial structure, rather than just the vibrational similarity between the two materials.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Jun-Jie Wang, Can Fu, Hai-Yang Cheng, Xiao-Wei Tong, Zhi-Xiang Zhang, Di Wu, Li-Miao Chen, Feng-Xia Liang, Lin-Bao Luo
Summary: The study introduces a non-wide band gap semiconductor ultraviolet photodetector utilizing silicon nanowire arrays, which exhibit sensitivity to UV light but insensitivity to visible and infrared light. This novel device shows promise for sensitive UV photodetectors, with characteristics comparable to or even better than traditional wide band gap semiconductor devices.
Article
Chemistry, Inorganic & Nuclear
Bingheng Ji, Kui Wu, Yunhua Chen, Fei Wang, Aaron J. Rossini, Bingbing Zhang, Jian Wang
Summary: Seven acentric sulfides Ba-6(Cu(x)Z(y))Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) were successfully grown and their crystal structures were determined by single-crystal X-ray diffraction and solid-state NMR spectroscopy. It was found that changing the oxidation state of Cu atoms significantly influenced the optical properties of the compounds. CuS4 and SnS4 tetrahedra played an important role in the second-harmonic generation response.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Samah Al-Qaisi, Habib Rached, Tahani A. A. Alrebdi, S. Bouzgarrou, Debidatta Behera, Sanat Kumar Mukherjee, Mohamed Khuili, Mohamed Adam, Ajay Singh Verma, Mohammed Ezzeldien
Summary: This study systematically investigates the optoelectronic, elastic, and transport characteristics of Ba2XMoO6 (X = Zn, Cd). It reveals that these double perovskites exhibit mechanical stability, significant optoelectronic properties, and thermoelectric characteristics, highlighting their importance for energy applications.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(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
Materials Science, Multidisciplinary
Shalima Shawuti
Summary: The research aimed to compare oxide semiconductors as electrolyte materials for intermediate temperature solid oxide fuel cells. Among them, CoGa2O4 exhibited the highest ionic conductivity values in a specific grain size range.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Yifei Huang, Qingxin Dong, Menghu Zhou, Jinfeng Wang, Ke Liao, Libo Zhang, Jianli Bai, Jingwen Cheng, Qiaoyu Liu, Gang Wang, Zhian Ren, Genfu Chen
Summary: Two new transition metal fluoroselenides, Ba3F2ZnSe3 and Ba3F2CdSe3, have been synthesized successfully. They exhibit paramagnetic behaviors and semiconductor characteristics, with low Debye temperatures, due to the absence of magnetic transition metals.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Physical
Maciej J. Winiarski
Summary: This study investigated the electronic structures of ternary alloys of group III and rare earth nitrides, revealing that the introduction of rare earth ions can affect the band gap width. The findings suggest potential applications of these materials, encouraging further experimental investigations.
Article
Materials Science, Multidisciplinary
Jinseok Kim, Junyoung Choi, Youngho Kang
Summary: Using first-principles calculations, alkaline earth tellurides MTe (M = Sr or Ba) are shown to be promising wide-band-gap semiconductors that can be ambipolarly doped and transparent to visible light. With large direct band gaps (3.74 eV for SrTe and 3.09 eV for BaTe), 100 nm thick MTe films exhibit significant transmittance (over 80%) for visible light. The effective mass of electrons and holes in MTe is predicted to be small (<1 m0), enabling high carrier mobilities.
CURRENT APPLIED PHYSICS
(2023)
Article
Materials Science, Ceramics
Zhongqing Xiang, Huijuan Guan, Bing Zhang, Yafei Zhao
Summary: This study successfully prepared a unique photocatalyst composed of CoP and ZnIn2S4 (ZIS) through electrostatic self-assembly method, exhibiting significantly enhanced photocatalytic performance and excellent stability. These results are attributed to the large/intimate contact interface and the photo/electro-chemical properties of ZIS and CoP, improving light absorption, facilitating photoelectron transport and suppressing charge recombination.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Mechanics
Shu-liang Cheng, Xiao-feng Li, Qun Yan, Bin Wang, Yong-tao Sun, Ya-jun Xin, Qian Ding, Hao Yan, Liang Wang
Summary: This paper presents two novel cruciate ligament structures that contribute significantly to lightweight design of metamaterials, band gap tuning, and ultra-wide and ultra-low frequency vibration and noise reduction, as well as providing a new design idea. The novelty of this paper lies in combining Bloch's theorem and finite element method to calculate the band gap, using the transfer function to verify the evaluation; using structural optimization and applying active strain to test the structural tunability; and illustrating the wave propagation and band gap opening mechanism from the vibration mode and energy perspectives. The results show that the structure has excellent vibration and sound insulation effect, with a wide range of band gap opening under active strain.
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Krishnendu Maji, Pierric Lemoine, Adele Renaud, Bin Zhang, Xiaoyuan Zhou, Virginia Carnevali, Christophe Candolfi, Bernard Raveau, Rabih Al Rahal Al Orabi, Marco Fornari, Paz Vaqueiro, Mathieu Pasturel, Carmelo Prestipino, Emmanuel Guilmeau
Summary: In this study, the n-type sulfide CuPbBi5S9 was synthesized with an ultralow thermal conductivity. It was found that the low thermal conductivity is attributed to the low energy optical modes associated with Pb and Bi ions and, to a lesser extent, Cu. Although the semiconductor properties of this sulfide are not ideal, it shows potential as a matrix for designing novel n-type thermoelectric compounds with ultralow thermal conductivity.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Rico Friedrich, Mandi Ghorbani-Asl, Stefano Curtarolo, Arkady Krasheninnikov
Summary: This study outlines a method based on structural prototypes to filter a database and identify a group of binary and ternary candidate materials. The oxidation state of surface cations is found to regulate the exfoliation energy, providing a useful descriptor for synthesizing new 2D materials and offering guidance for experiments. These candidates exhibit appealing electronic, optical, and magnetic properties, making them particularly suitable for spintronics and other applications.
Article
Chemistry, Physical
H. J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A. L. Marques, M. Boley, M. Scheffler, M. Todorovic, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. P. Bartok, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K. T. Schuett, J. Westermayr, M. Gastegger, R. J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noe, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. Balachandran, I Tamblyn, S. Whitelam, C. Bellinger, L. M. Ghiringhelli
Summary: Computational materials science is experiencing a paradigm shift, with traditional methods being replaced by faster, simpler, and more accurate machine learning approaches. This article discusses the use of machine learning in materials science, with contributions from experts in the field, and shares perspectives on current and future challenges.
ELECTRONIC STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
Marco Esters, Andriy Smolyanyuk, Corey Oses, David Hicks, Simon Divilov, Hagen Eckert, Xiomara Campilongo, Cormac Toher, Stefano Curtarolo
Summary: Disordered materials are of great interest in high-temperature applications due to their enhanced properties compared to ordered materials. However, calculating the thermophysical properties of disordered compounds, such as thermal expansion, is challenging and hinders computational screenings. In this work, a new method called QH-POCC is introduced, which leverages the local tile-expansion of disorder to calculate the thermomechanical properties of disordered systems in the quasi-harmonic approximation. The methodology is validated using two systems and demonstrates promising results for studying the thermomechanical properties of disordered materials.
Article
Materials Science, Multidisciplinary
Corey Oses, Marco Esters, David Hicks, Simon Divilov, Hagen Eckert, Rico Friedrich, Michael J. Mehl, Andriy Smolyanyuk, Xiomara Campilongo, Axel van de Walle, Jan Schroers, A. Gilad Kusne, Ichiro Takeuchi, Eva Zurek, Marco Buongiorno Nardelli, Marco Fornari, Yoav Lederer, Ohad Levy, Cormac Toher, Stefano Curtarolo
Summary: The realization of novel technological opportunities in computational and autonomous materials design requires efficient frameworks. aflow++ has provided interconnected algorithms and workflows to address this challenge for more than two decades. This article presents an overview of the software and its functionalities, highlighting key focus areas such as structural, electronic, thermodynamic, and thermomechanical properties, as well as complex material modeling. The software prioritizes interoperability, consistency of results, and validation schemes for high-throughput data generation, contributing to the development of reliable materials databases.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Marco Esters, Corey Oses, Simon Divilov, Hagen Eckert, Rico Friedrich, David Hicks, Michael J. Mehl, Frisco Rose, Andriy Smolyanyuk, Arrigo Calzolari, Xiomara Campilongo, Cormac Toher, Stefano Curtarolo
Summary: To support computational and experimental research, it is crucial to develop platforms that allow easy data access and provide tools for data generation and analysis, considering the diverse needs and experience levels of users. The FAIR principles offer a framework that promotes these efforts. This article presents aflow.org, a web ecosystem that provides FAIR-compliant access to AFLOW databases. It offers graphical and programmatic retrieval methods to ensure accessibility for all users, as well as applications of important features of the AFLOW software for users' own calculations. Outreach activities to provide AFLOW tutorials and materials science education to a global and diverse audience will also be discussed.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Ceramics
Lun Feng, William G. Fahrenholtz, Gregory E. Hilmas, Stefano Curtarolo
Summary: Dense, dual-phase (Cr,Hf,Nb,Ta,Ti,Zr)B2-(Cr,Hf,Nb,Ta,Ti,Zr)C ceramics were synthesized and densified by boro/carbothermal reduction of oxides and spark plasma sintering, respectively. The high-entropy carbide content was about 14.5 wt%. The pinning effect of the two-phase ceramic suppressed grain growth, resulting in average grain sizes of 2.7+/-1.3 mu m for the boride phase and 1.6+/-0.7 mu m for the carbide phase. Vickers hardness values increased from 25.2+/-1.1 GPa to 38.9+/-2.5 GPa due to the indentation size effect. Boro/carbothermal reduction is a convenient method for synthesizing and densifying dual-phase high entropy boride-carbide ceramics with different combinations of transition metals and different proportions of boride and carbide phases.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Virginia Carnevali, Shriparna Mukherjee, David J. Voneshen, Krishnendu Maji, Emmanuel Guilmeau, Anthony V. Powell, Paz Vaqueiro, Marco Fornari
Summary: Understanding the relationship between crystal structure, chemical bonding, and lattice dynamics is crucial for designing materials with low thermal conductivities. The bismuthinite-aikinite series has been identified as a family of n-type semiconductors with exceptionally low lattice thermal conductivities. This study investigates the structure, electronic properties, and vibrational spectrum of aikinite to explain its ultralow thermal conductivity, which is close to the minimum for amorphous and disordered materials. The results show that the rotating lone pairs and vibrational motion are an effective mechanism to achieve ultralow thermal conductivity in crystalline materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Douglas E. Wolfe, Christopher M. DeSalle, Caillin J. Ryan, Robert E. Slapikas, Ryan T. Sweny, Ryan J. Crealese, Petr A. Kolonin, Sergei P. Stepanoff, Aman Haque, Simon Divilov, Hagen Eckert, Corey Oses, Marco Esters, Donald W. Brenner, William G. Fahrenholtz, Jon-Paul Maria, Cormac Toher, Eva Zurek, Stefano Curtarolo
Summary: Titanium carbonitride (TiCN) is an advanced and commercially important hard ceramic material that has recently been successfully fabricated into bulk ceramics using FAST. This study aims to evaluate the relationships between structure, processing, properties, and performance of binderless TiCN ceramics, particularly in regard to indentation hardness across different loads and deformation length scales. Through micro-/nanoindentation, valuable insights into the load-dependent hardness distributions, sensitivity to elasto-plastic parameters, and multiscale parameterization were obtained. These findings provide a critical understanding of the interplay between compositional/microstructural evolution and FAST processing parameters for next-generation hard ceramics.
Article
Materials Science, Multidisciplinary
Cormac Toher, Mackenzie J. Ridley, Kathleen Q. Tomko, David Hans Olson, Stefano Curtarolo, Patrick E. Hopkins, Elizabeth J. Opila
Summary: Rare-earth silicates, used as environmental barrier coatings, show systematic trends in their properties. By combining first-principles calculations and experimental measurements, this study investigates the relationship between these properties and the radius of the rare-earth cation. The results provide design rules for developing new thermal and environmental barrier coatings with optimized functionality.
Article
Chemistry, Physical
Takashi Hagiwara, Koichiro Suekuni, Pierric Lemoine, Carmelo Prestipino, Erik Elkaim, Andrew R. Supka, Rabih Al Rahal Al Orabi, Marco Fornari, Emmanuel Guilmeau, Bernard Raveau, Hikaru Saito, Philipp Sauerschnig, Michihiro Ohta, Yui Kanemori, Michitaka Ohtaki
Summary: Copper-based sulfide Cu(3)0Ti(6)Sb(2)S(32) with a colusite-like cubic structure is synthesized and characterized in this study. The electronic structure and vibrational properties are investigated using experiments and first-principles calculations. The design approach based on the pseudobinary composition is demonstrated to be a promising direction for the discovery of new copper-based sulfides with tunable transport properties.
CHEMISTRY OF MATERIALS
(2023)
Editorial Material
Multidisciplinary Sciences
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, Javad Chamanara, Stefano Cozzini, Stefano Curtarolo, Claudia Draxl, Shyam Dwaraknath, Adam Fekete, James Kermode, Christoph T. Koch, Markus Kuehbach, Alvin Noe Ladines, Patrick Lambrix, Maja-Olivia Himmer, Sergey V. Levchenko, Micael Oliveira, Adam Michalchuk, Ronald E. Miller, Berk Onat, Pasquale Pavone, Giovanni Pizzi, Benjamin Regler, Gian-Marco Rignanese, Joerg Schaarschmidt, Markus Scheidgen, Astrid Schneidewind, Tatyana Sheveleva, Chuanxun Su, Denis Usvyat, Omar Valsson, Christof Woell, Matthias Scheffler
Summary: This paper presents the need for data sharing and repurposing in materials science and the importance of implementing the FAIR data principles. It focuses mainly on the FAIRification of computational materials science data and discusses the challenges related to experimental data and materials science ontologies.
Article
Chemistry, Physical
Marta S. S. Gusmao, Angsula Ghosh, Ilaria Siloi, Marco Fornari, Marco Buongiorno Nardelli
Summary: First-principles calculations were used to study the effect of chemical substitutions on the structural, electronic, and magnetic properties of lizardite clay. The results showed the versatility of lizardite clay in terms of its physical characteristics, which can be modified to significantly alter its transport properties. In particular, nickel-substituted lizardite was identified as a promising candidate for spintronic applications.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2022)
Article
Multidisciplinary Sciences
Anooja Jayaraj, Ilaria Siloi, Marco Fornari, Marco Buongiorno Nardelli
Summary: The study shows that the constant relaxation time approximation has limited validity, and temperature and energy dependent effects are important. The implementation of this model in PAOFLOW 2.0 has been successful in modeling band structures of various materials.
SCIENTIFIC REPORTS
(2022)
Article
Physics, Multidisciplinary
Michele Kotiuga, Samed Halilov, Boris Kozinsky, Marco Fornari, Nicola Marzari, Giovanni Pizzi
Summary: Using first-principles molecular dynamics, we have discovered the persistence of intrinsic off-centerings in the cubic paraelectric phase of BaTiO3. These off-centerings are inconsistent with commonly used atomic-scale modeling methods. By employing systematic symmetry analysis, we have constructed representative structural models and defined energetically and dynamically stable prototypes. These findings are of significance for the computational engineering of functional materials.
PHYSICAL REVIEW RESEARCH
(2022)
