Article
Nanoscience & Nanotechnology
Han Li, Daniel Wines, Bin Chen, Kentaro Yumigeta, Yasir Mohammed Sayyad, Jan Kopaszek, Sui Yang, Can Ataca, Edward H. Sargent, Sefaattin Tongay
Summary: Studies reveal that 1D GuaPbI(3) does not undergo a phase transition even at high pressures, while 2D Gua(2)PbI(4) exhibits an early phase transition at low pressures, and its band gap shows a nonmonotonic response to pressure changes.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
An Chen, Zhilong Wang, Jing Gao, Yanqiang Han, Junfei Cai, Simin Ye, Jinjin Li
Summary: The exceptional properties of 2D HOIPs have led to an increase in low-dimensional materials for optoelectronic engineering and solar energy conversion. By using inorganic structure factors as a classification descriptor, the relationship between structure, physicochemical features, and band gaps of 2D HOIPs was investigated. A database of 304,920 2D HOIPs and their properties was generated, leading to the development of an exploration platform for further discovery of 2D HOIPs.
Article
Chemistry, Multidisciplinary
Marco Cinquino, Carmela Tania Prontera, Antonella Giuri, Marco Pugliese, Roberto Giannuzzi, Antonio Maggiore, Davide Altamura, Fabrizio Mariano, Giuseppe Gigli, Carola Esposito Corcione, Cinzia Giannini, Aurora Rizzo, Luisa De Marco, Vincenzo Maiorano
Summary: This study demonstrates a new PVK-based thermochromic composite that can reversibly switch from a transparent state to a colored state with fast kinetics. The thermochromic mechanism is based on the reversible disassembly/assembly of PVK mediated by intercalating polymeric chains, through the formation and breaking of hydrogen bonds between polymer and perovskite. Unlike other thermochromic perovskites, this system can perform multiple heating/cooling cycles regardless of environmental conditions.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yameng Chen, Zhaoyu Wang, Youchao Wei, Yongsheng Liu, Maochun Hong
Summary: In this study, a simple and efficient Sn2+ vacancy tuning strategy was proposed to enhance excitonic localization in 2D (OA)(2)SnI4 perovskite nanosheets, thereby increasing their photoluminescence quantum yield (PLQY) to approximately 64%, which is one of the highest reported values for tin iodide perovskites. Experimental and first-principles calculation results confirmed that the significantly increased PLQY was primarily due to self-trapped excitons with highly localized energy states induced by the vacancy. Furthermore, this universal strategy can be applied to improve other 2D Sn-based perovskites, providing a new way to fabricate diverse 2D lead-free perovskites with desirable photoluminescent properties.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Crystallography
Shuo Feng, Benxuan Li, Bo Xu, Zhuo Wang
Summary: Metal halide perovskites and 2D materials are innovative semiconductor materials with notable properties, and their heterostructures show significant advancements in both efficiency and stability. However, there are still challenges in developing these heterostructures for reliable use.
Article
Nanoscience & Nanotechnology
Brian A. Ko, Keith Berry, Zhaojun Qin, Alexei Sokolov, Jonathan Hu, Marlan O. Scully, Jiming Bao, Zhenrong Zhang
Summary: Research has shown that the presence of defect states in two-dimensional organic-inorganic lead halide perovskites can affect nonlinear optical phenomena, with degenerate four-wave mixing used to detect defect energy levels. Quenching of two-photon luminescence as flake thickness increases is observed, indicating the potential for detecting defect energy levels in crystals using this technique.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Review
Energy & Fuels
Joseph Wong, Kesong Yang
Summary: 2D hybrid perovskites show higher tunability and better material properties compared to 3D hybrid perovskites, which has attracted significant attention. Research progress on structural characterization, materials synthesis approaches, optoelectronic and multiferroic properties, defect states, moisture stability, and related devices applications are discussed in this review.
Review
Materials Science, Multidisciplinary
Junjie Tang, Fanan Wei
Summary: Origami, an art of paper folding, has inspired engineering applications in various fields for decades. By integrating the origami concept with smart materials, advanced origami robots with self-deploying and programming capacities have been developed. Miniaturized origami robots have demonstrated advantages in bio-inspired robotics, biomedical engineering, and environment monitoring, but the challenge lies in properly driving these robots.
MACROMOLECULAR MATERIALS AND ENGINEERING
(2022)
Article
Polymer Science
Miljana Mirkovic, Ljiljana Kljajevic, Sabina Dolenec, Milos Nenadovic, Vladimir Pavlovic, Milica Rajacic, Snezana Nenadovic
Summary: This study investigates the potential use of fly ash from the Nikola Tesla thermal power plant in Serbia to develop hybrid geopolymeric materials. The addition of 1 wt% PVA in the geopolymeric matrix results in the best mechanical properties, and all geopolymer samples showed a 50% decrease in radiological activity concentrations compared to fly ash. The research focuses on structural, morphological, mechanical, and radiological properties of the hybrid materials during 28 days of aging at room temperature.
Article
Chemistry, Multidisciplinary
Shuaiqi Wang, Shangwei Feng, Renfu Li, Jiance Jin, Junyan Wu, Wei Zheng, Zhiguo Xia, Xueyuan Chen, Qidan Ling, Zhenghuan Lin
Summary: 2D organic-inorganic hybrid perovskites (OIHPs) have advantages in optoelectronics due to their high luminescent stability and good solution processability. However, the low luminescence efficiency of 2D perovskites is caused by thermal quenching and self-absorption of excitons. In this study, a 2D Cd-based OIHP with weak red phosphorescence is reported. The doping of Mn2+ enables superefficient red-light emission by inducing multiexciton generation and Dexter energy transfer.
ADVANCED MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Jane Hawkey, Ben Vezina, Jonathan M. Monk, Louise M. Judd, Taylor Harshegyi, Sebastian Lopez-Fernandez, Carla Rodrigues, Sylvain Brisse, Kathryn E. Holt, Kelly L. Wyres
Summary: KpSC is a group of Klebsiella bacteria that can cause opportunistic healthcare-associated infections in humans. Researchers generated strain-specific genome-scale metabolic models (GEMs) for 37 isolates, representing all seven taxa. These models revealed strain-specific differences within and between species.
Article
Biochemistry & Molecular Biology
Jan Stourac, Juraj Dubrava, Milos Musil, Jana Horackova, Jiri Damborsky, Stanislav Mazurenko, David Bednar
Summary: A majority of natural proteins have evolved to function in mild conditions inside organisms, causing challenges in their stability under extreme conditions. Predictors for stabilizing mutations are often used in biotechnological applications, with their accuracy relying on the quality and quantity of data used for training and testing. FireProt(DB) is a new database of experimental thermostability data for single-point mutants designed to address this issue.
NUCLEIC ACIDS RESEARCH
(2021)
Article
Engineering, Environmental
Kai-Lin Chu, Chiung-Han Chen, Shin-Wei Shen, Cheng-Ying Huang, Yu-Xiang Chou, Ming-Yun Liao, Meng-Lin Tsai, Chih- Wu, Chu-Chen Chueh
Summary: A stable 2D Cs2Pb(SCN)(2)Br-2 was prepared by partially substituting the halide anion with a pseudo-halide anion SCN, and integrated with MoS2 to form an all-inorganic 2D heterojunction. This heterojunction significantly improved the performance of the MoS2-based photodetector, achieving high responsivity and fast response time. The study demonstrates the potential of utilizing all-inorganic 2D perovskites in optoelectronic devices.
CHEMICAL ENGINEERING JOURNAL
(2021)
Review
Materials Science, Multidisciplinary
Luyao Mei, Runfeng Huang, Chaorong Shen, Jianguo Hu, Pu Wang, Zhengji Xu, Zhanfeng Huang, Lu Zhu
Summary: Hybrid halide perovskites have shown great potential in optoelectronic devices due to their excellent photoelectric properties and low-cost, fast manufacturing methods. This review summarizes the recent advancements in hybrid halide perovskite-based near-infrared photodetectors and imaging arrays, and proposes potential prospects for further development.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Artem Musiienko, Davide Raffaele Ceratti, Jindrich Pipek, Mykola Brynza, Hassan Elhadidy, Eduard Belas, Marian Betusiak, Geraud Delport, Petr Praus
Summary: This study quantifies and characterizes defects in single crystal MAPbI(3) using a multi-method approach, revealing the interaction of carriers with different defects and their impact on charge transport properties in methylammonium lead halide perovskites. The results show that the dominant part of defects releases free carriers after trapping, leading to positive effects on photoconversion and charge transport, while shallow traps decrease drift mobility significantly. This research provides insights for optimizing charge transport properties and defects in MHP and contributes to improving perovskite stability.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Rayan Chakraborty, Tariq Sheikh, Angshuman Nag
Summary: The study of two-dimensional layered hybrid perovskites reveals that the new iodine-iodine interaction and hydrogen bonding can influence the crystal structure and optical properties. The symmetry of hydrogen bonding has a significant impact on band gap and bond angles.
CHEMISTRY OF MATERIALS
(2022)
Correction
Chemistry, Physical
B. Hourahine, B. Aradi, V. Blum, F. Bonafe, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrica, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. Jakowski, J. J. Kranz, C. Koehler, T. Kowalczyk, T. Kubar, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Rezac, C. G. Sanchez, M. Sternberg, M. Stohr, F. Stuckenberg, A. Tkatchenko, V. W. -Z. Yu, T. Frauenheim
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Muhammad N. Tahir, Tong Zhu, Honghui Shang, Jia Li, Volker Blum, Xinguo Ren
Summary: We present a method based on localized resolution of identity (LRI) for calculating the analytical gradients of RPA ground-state energy with respect to atomic positions within the atomic orbital basis set framework. Our results demonstrate the numerical precision and usefulness of LRI in RPA gradient evaluations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Yi Xie, Ruyi Song, Akash Singh, Manoj K. Jana, Volker Blum, David B. Mitzi
Summary: Two-dimensional hybrid organic-inorganic perovskite semiconductors show potential for spin manipulation in future spintronic applications. This study demonstrates the modulation of structural and electronic properties in HOIPs using a temperature-induced phase transition, with the cooling rate determining the occurrence of the transition.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
You-Ron Lin, Markus Franke, Shayan Parhizkar, Miriam Raths, Victor Wen-zhe Yu, Tien-Lin Lee, Serguei Soubatch, Volker Blum, F. Stefan Tautz, Christian Kumpf, Francois C. Bocquet
Summary: In this study, the surface structures of a boron nitride template layer prepared at lower temperatures in a surfactant atmosphere were investigated. Contrary to previous literature, the template layer was found to be a hexagonal BxNy layer instead of high-quality hBN. It gradually transformed into low-quality graphene upon annealing.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Physical
Kanun Pokharel, James W. Furness, Yi Yao, Volker Blum, Tom J. P. Irons, Andrew M. Teale, Jianwei Sun
Summary: This study designs a deep neural network using machine learning techniques to replicate strongly constrained and appropriately normed functional by only using electron density and local derivative information. The experimental results demonstrate that this machine learning approach shows good performance and transferability in molecular and periodic systems.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Eric T. Chang, Gabrielle Koknat, Garrett C. McKeown Wessler, Yi Yao, Volker Blum, David B. Mitzi
Summary: Recently, researchers have discovered the potential of bournonite (CuPbSbS3) as a ferroelectric photovoltaic (PV) material with a band gap of 1.3 eV. Studies have shown successful thin-film processing of bournonite, achieving a power conversion efficiency of 2.65% for a bournonite-based PV device. In this study, the solid-state synthesis of selenium-alloyed bournonite, CuPbSb(S1-xSex)3, was investigated across the entire range of x (0.0 <= x <= 1.0), and phase purity was reported for 0.0 <= x <= 0.5. Characterization of the samples revealed a decrease in band gap from 1.25 eV at x = 0.0 to 1.06 eV at x = 0.5.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Ryan Pederson, John Kozlowski, Ruyi Song, Jackson Beall, Martin Ganahl, Markus Hauru, Adam G. M. Lewis, Yi Yao, Shrestha Basu Mallick, Volker Blum, Guifre Vidal
Summary: We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic scaling) density functional theory (DFT) calculations. By utilizing 512 TPU cores, we achieved the largest ever DFT computation, involving 247848 orbitals and a cluster of 10327 water molecules with 103270 electrons. Our work opens up new possibilities for accessible and systematic use of conventional DFT calculations at unprecedented scales, free from any system-specific constraints.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Rayan Chakraborty, Parikshit Kumar Rajput, Gokul M. Anilkumar, Shabnum Maqbool, Ranjan Das, Atikur Rahman, Pankaj Mandal, Angshuman Nag
Summary: Structural non-centrosymmetry in semiconducting organic-inorganic hybrid halide perovskites introduces functionalities like anomalous photovoltaics and nonlinear optical properties. By creating dissimilar non-covalent interactions at the organic-inorganic interface, Pb- and Bi-based two- and one-dimensional hybrid perovskites with polar non-centrosymmetric space groups can be designed. The non-centrosymmetry results in visible to infrared tunable nonlinear optical properties and anomalous photovoltaic effect in (MIPA)2PbI4 and (H3N-(CH2)3-NH(CH3)2)BiI5.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Annalise E. Maughan, Gabrielle Koknat, Peter C. Sercel, Manoj K. Jana, Roman Brunecky, David B. Mitzi, Joseph J. Berry, Volker Blum, Matthew C. Beard
Summary: In this study, a series of chiral antimony and bismuth halide materials were investigated, and the impact of chiral symmetry breaking on the inorganic sublattice was studied, leading to a unique spin texture. The chiral spin-splitting of inorganic states was revealed using density functional theory and a multiband effective mass theory. Additionally, broad red photoluminescence was observed in these compounds.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yi Xie, Jack Morgenstein, Benjamin G. G. Bobay, Ruyi Song, Naidel A. M. S. Caturello, Peter C. C. Sercel, Volker Blum, David B. B. Mitzi
Summary: Cation mixing in 2D HOIP structures is an important factor for modifying organic templating effects and tailoring inorganic structures. In this study, a chiral-chiral mixed-cation system is demonstrated, where a small amount of chiral cation S-2-MeBA can be doped into S-BrMBA(2)PbI4 to modulate the structural symmetry. The concentration of S-2-MeBA determines the structural change from higher symmetry state (C2) to the lowest symmetry state (P1). Atomic occupancy analysis suggests that a specific S-BrMBA cation site is preferentially substituted by S-2-MeBA. The chiral cation doping system provides a material design strategy for enhancing emergent properties sensitive to symmetry breaking.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Vikram Gavini, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, Francois Gygi, Andris Gulans, John M. Herbert, Sebastian Kokott, Thomas D. Kuehne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E. Pask, Christian Plessl, Laura E. Ratcliff, Ryan M. Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schutt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L. Windus, Qimen Xu, Victor W-Z Yu, D. Perez
Summary: Electronic structure calculations provide important insights into physical and chemical properties of various systems, and they are crucial in fields like materials science and computational chemistry. As we enter the exascale era, there are new opportunities and challenges in terms of simulation capabilities and efficient use of new architectures. This roadmap discusses the current status, development priorities, and plans of 14 electronic structure codes in tackling these challenges and leveraging the benefits of exascale computing.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2023)
Article
Materials Science, Multidisciplinary
Ruyi Song, Chi Liu, Yosuke Kanai, David B. Mitzi, Volker Blum
Summary: This study investigates twelve layered hybrid organic-inorganic perovskites by first-principles density functional theory (DFT), revealing tunability of band gap, quantum well type, and spin-dependent energy band properties. A refined structure is identified for (NMA)(2)PbCl4 and a new, lower-energy structure is suggested for (AMA)(2)PbCl4. The DFT based search methodology is applied to predict the likely structures for the six unknown compounds. The computed energy levels reveal tunable type I quantum well alignments and potential for spin-dependent transport properties and tunable chiroptical applications.
PHYSICAL REVIEW MATERIALS
(2023)