Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Physics, Multidisciplinary
Konstantin Z. Rushchanskii, Stefan Bluegel, Marjana Lezaic
Summary: Using density functional theory combined with an evolutionary algorithm, ferroelectricity in substoichiometric HfO2-delta was investigated, revealing that oxygen vacancies tend to form two-dimensional extended defects. The two lowest-energy patterns result in polar monoclinic structures with different transformation properties.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Applied
Yabin Yan, Mingzhi Xiang, Xiaoyuan Wang, Tao Xu, Fuzhen Xuan
Summary: Two-dimensional ferroelectrics with rich functionalities have attracted attention due to the importance of domain walls (DWs). In this study, first-principles calculations were used to investigate the energy, atomic structure variation, and electronic properties of 180 degrees and 90 degrees DWs in 2D GeS. The results showed that all types of DWs in 2D GeS were atomically sharp. The 90 degrees uncharged DW had lower energy than the 180 degrees DW, while the charged DW had higher energy due to adverse electrostatic energy. Biaxial strain enhanced the polarization distortion in all DWs.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Physics, Applied
Jiayi Li, Yanming Lin, Minjie Zhang, Ying Peng, Xinru Wei, Zhengkun Wang, Zhenyi Jiang, Aijun Du
Summary: Designing an efficient heterostructure for photocatalytic hydrogen production is of great significance in addressing the energy shortage and environmental crisis. This study investigates the structure, electron of interface, optical properties, charge transfer, and photocatalytic mechanism of three ZnIn2S4/alpha-In2Se3 heterostructures using density functional calculation. The results show that the presence of an external electric field can not only change the bandgap but also modulate the band alignment type. Among the three heterostructures, A is a type II heterostructure, while B and C are Z-scheme heterostructures, with heterostructure C demonstrating the importance of electrons on the conduction band maximum of a ZnIn2S4 monolayer in the hydrogen production process. Additionally, the small bandgap of ZnIn2S4/alpha-In2Se3 Z-scheme heterostructures allows for a wide light absorption range. Overall, this study contributes to the design of a novel and potential Z-scheme heterostructure photocatalyst with broad application prospects in both electronic and optoelectronic fields.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Ali El Boutaybi, Rebecca Cervasio, Alban Degezelle, Thomas Maroutian, Jean-Blaise Brubach, Valerie Demange, Ludovic Largeau, Marine Verseils, Sylvia Matzen, Guillaume Agnus, Laurent Vivien, Panagiotis Karamanis, Michel Rerat, Pascale Roy, Philippe Lecoeur
Summary: We experimentally and theoretically investigate ferroelectric thin films of ZrO2 using infrared absorption spectroscopy and density functional theory calculations. Theoretical investigations consider polar and non-polar phases, while experimental approaches involve direct growth and transfer of the films for IR measurements. The tetragonal phase under tensile strain and the non-polar to polar phase transition under compressive strain are observed. These findings provide new insights into the origin of ferroelectricity in ZrO2-based films.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Xinye Zhao, Yaosen Tian, Zhengyan Lun, Zijian Cai, Tina Chen, Bin Ouyang, Gerbrand Ceder
Summary: In this study, the effects of various factors on the volume change during the cycling of cathode materials for Li-ion batteries were systematically investigated using well-calibrated first-principles calculations. The study established a fundamental understanding of the important physical descriptors that determine the dimensional change of materials during cycling and provided general guidelines for designing low- or zero-strain cathodes.
Article
Chemistry, Physical
Steve Halaby, Michael W. Martynowycz, Ziyue Zhu, Sergei Tretiak, Andriy Zhugayevych, Tamir Gonen, Martin Seifrid
Summary: Understanding the relationship between molecular structure and solid-state arrangement is crucial for designing new organic semiconductor materials. Microcrystal electron diffraction, combined with electronic structure calculations, can elucidate the connections between NFA lattice arrangements, molecular structures, and charge-transport properties, guiding the design of new OSCs and NFAs.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Physical
Jin Yuan, Jian-Qing Dai, Cheng Ke, Zi-Cheng Wei
Summary: This study reveals an unusual charge doping effect in graphene on the ferroelectric BiAlO3(0001) polar surfaces, where the positive surface induces p-type carriers and the negative surface induces n-type carriers in graphene. The specific band arrangement between graphene and the ferroelectric polar surface determines the carrier type and density in graphene in Gr/FE system. Additionally, the study predicts the potential use of Gr/BiAlO3(0001) systems to fabricate graphene p-n homojunctions by engineering the domain pattern in the ferroelectric substrate.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Q. Z. Li, P. Elliott, J. K. Dewhurst, S. Sharma, S. Shallcross
Summary: This paper demonstrates an excellent method for describing momentum-resolved charge excitation in monolayer graphene using transient electron momentum density, with results showing excellent agreement with conduction band occupancy obtained from advanced theoretical calculations. It confirms that simple model-based tight-binding approaches can provide an excellent description for laser-induced electron dynamics in graphene, even under intense laser pulses.
Article
Materials Science, Multidisciplinary
Tobias Binninger
Summary: The ab initio simulation of charged interfaces in the density functional theory framework is widely used in the study of electrochemical energy conversion processes. Capacitance is the primary descriptor for the response of the electrochemical interface. The author finds an exact relationship between energy curvature and the Kohn-Sham density of states, local density of states, and Fukui potential, resolving the conflict with the piecewise linearity principle in DFT.
Article
Chemistry, Physical
Junyi Liu, Xu Zhang, Gang Lu
Summary: In this work, the excited state dynamics in a WS2/graphene heterostructure are investigated through first-principles calculations, providing insights into the charge and energy transfer mechanisms. It is found that charge transfer is primarily driven by interlayer Auger-like processes due to strong electron-hole interactions, rather than direct interlayer excitations. The electron-phonon coupling is unable to compete with Auger processes due to phonon bottleneck. Additionally, the asymmetrical dynamics are attributed to the difference in density of states of the heterostructure.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Tongtao Li, Xiuyang Xia, Guanhong Wu, Qingfu Cai, Xuanyu Lyu, Jing Ning, Jing Wang, Min Kuang, Yuchi Yang, Massimo Pica Ciamarra, Ran Ni, Dong Yang, Angang Dong
Summary: By manipulating the ligand grafting density, researchers have achieved the ordered coassembly of 0D nanocrystals and 2D nanosheets, resulting in a macroscopic, freestanding hybrid-dimensional superlattice structure.
Article
Chemistry, Organic
Thibaut Duhail, Tommaso Bortolato, Javier Mateos, Elsa Anselmi, Benson Jelier, Antonio Togni, Emmanuel Magnier, Guillaume Dagousset, Luca Dell'Amico
Summary: A light-driven method for the alpha-trifluoromethoxylation of ketones has been developed, showing good generality and efficiency under batch and flow conditions. The method demonstrates the potential in accessing a variety of elusive trifluoromethoxylated bioactive ingredients.
Article
Multidisciplinary Sciences
Xing-Yu Ma, Hou-Yi Lyu, Kuan-Rong Hao, Yi-Ming Zhao, Xiaofeng Qian, Qing-Bo Yan, Gang Su
Summary: The study discovered 60 stable ferroelectrics in a large family of 2D bimetal phosphates, including 16 ferroelectric metals and 44 ferroelectric semiconductors, with seven multiferroics. The ferroelectricity originates from opposite displacements of bimetal atoms, with coinage metal elements causing larger displacements and polarization. Van der Waals heterostructures based on ferroelectric metals may lead to changes in transport properties.
Article
Chemistry, Multidisciplinary
Ahmad M. M. Alsaad, Qais M. M. Al-Bataineh, Issam A. A. Qattan, Ihsan A. A. Aljarrah, Areen A. A. Bani-Salameh, Ahmad A. A. Ahmad, Borhan A. A. Albiss, Ahmad Telfah, Renat F. F. Sabirianov
Summary: We fabricated and characterized ferroelectric films of the organic molecular diisopropylammonium chloride using various methods. Our findings suggest that these films could be a promising alternative to lead-based perovskites for various applications such as piezoelectric devices and optoelectronics.
Article
Chemistry, Physical
Junjun Guo, Jianguo Sun, Long Hu, Shiwen Fang, Xufeng Ling, Xuliang Zhang, Yao Wang, Hehe Huang, Chenxu Han, Claudio Cazorla, Yingguo Yang, Dewei Chu, Tom Wu, Jianyu Yuan, Wanli Ma
Summary: In this study, the natural organic dye Indigo is found to be an efficient molecular passivator for improving the stability and crystallization of hybrid perovskite films. The Indigo molecule with bifunctional chemical passivation can enhance the morphology and reduce defects of the perovskite film, resulting in higher device efficiency and stability.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Physical
Renbo Zhu, Yanzhe Zhu, Fandi Chen, Robert Patterson, Yingze Zhou, Tao Wan, Long Hu, Tom Wu, Rakesh Joshi, Mengyao Li, Claudio Cazorla, Yuerui Lu, Zhaojun Han, Dewei Chu
Summary: This article reports a simple strategy to modify graphene oxide and improve the electric output of moisture-electric generators. By assembling multiple generator units in series or parallel, the electric output can be further improved. This technology has great commercial potential for flexible and wearable applications.
Article
Nanoscience & Nanotechnology
Zizhen Zhou, Dewei Chu, Bo Gao, Toshiyuki Momma, Yoshitaka Tateyama, Claudio Cazorla
Summary: Lithium-rich manganese-based oxides (LRMO) are potential cathode materials for electric applications due to their high capacity and energy density. However, poor cycle stability and capacity fading have hindered their commercialization. In this study, first-principles density functional theory (DFT) calculations were performed to understand the microscopic mechanisms of coating improvement and propose a promising coating material. The results indicated that SrTiO3 (STO) could effectively enhance the electronic transport of LNMO cathode and facilitate lithium ion diffusion. This theoretical work provides new strategies for improving cost-effective lithium-rich cathode materials through stable oxide perovskite coatings.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Chenxu Han, Yao Wang, Jiabei Yuan, Jianguo Sun, Xuliang Zhang, Claudio Cazorla, Xianxin Wu, Ziang Wu, Junwei Shi, Junjun Guo, Hehe Huang, Long Hu, Xinfeng Liu, Han Young Woo, Jianyu Yuan, Wanli Ma
Summary: In this study, polyelectrolyte P3CT-BA was used to improve the lifetime and fabrication efficiency of Ruddlesden-Popper phase 2D perovskite solar cells (PSCs). By tuning the properties of P3CT-BA, the contact between perovskite and hole-transport layer was improved, leading to high-efficiency and large-area 2D perovskite minimodules.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Peiyuan Guan, Yanzhe Zhu, Mengyao Li, Tianyi Zeng, Xiaowei Li, Ruoming Tian, Neeraj Sharma, Zhemi Xu, Tao Wan, Long Hu, Yunjian Liu, Claudio Cazorla, Dewei Chu
Summary: In this study, a surface modification strategy was proposed to enhance the cycling and in-air storage stability of Ni-rich layered oxides in high-energy lithium-ion batteries. By coating the Ni-rich oxide with a uniform SrTiO3 layer, the electrochemical performance was significantly improved, demonstrating high discharge capacity and capacity retention. The coating acted as a buffer layer, preventing dissolution of transition metal ions and promoting lithium diffusion, while also protecting the material from exposure to H2O and CO2, thus improving the storage stability.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Mohammad Moein Seyfouri, Dawei Zhang, Cesar Menendez, Daniel Sando, Qi Zhang, Claudio Cazorla, Jan Seidel, Danyang Wang
Summary: This study investigates the thickness-dependent structural phase transitions in epitaxial BFCO films and reveals the influence of crystallographic distortions on their photoresponse. The results show a shift in bandgap and absorption onset due to the changes in crystal symmetry. First-principles calculations further elucidate the impact of crystallographic symmetry on the electronic structure. This work provides a practical strategy for engineering optoelectronic properties of multiferroic oxide films through thickness-induced phase transitions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Songbai Hu, Wenqiao Han, Xiaowen Li, Mao Ye, Yao Lu, Cai Jin, Qi Liu, Junling Wang, Jiaqing He, Claudio Cazorla, Yuanmin Zhu, Lang Chen
Summary: Introducing a large amount of oxygen deficiencies while maintaining low resistivity is crucial for enhancing the overall thermoelectric properties in 3d transition-metal oxides. This study presents a new synthesis route to reconstruct an insulating brownmillerite SrCoO2.5, resulting in a series of highly-conductive layered structures while still retaining a considerable Seebeck coefficient.
ADVANCED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Zhemi Xu, Tianhao Ji, Shule Zhang, Peiyuan Guan, Joshua Elliott, Tao Wan, Claudio Cazorla, Dewei Chu
Summary: This work explores the defects in Mn-doped SnO2 and compares the effects of interstitial Mn and oxygen vacancies on its electronic structure. The study shows that when Mn-doped SnO2 is synthesized under Sn-rich or O-poor conditions, a defect pair of Mn substitution and interstitial is formed, leading to an energy band across the Fermi level and significant changes in the electronic structure of SnO2. The presence of Mn interstitials allows for stable multi-level resistive states and optical SET in Mn-doped SnO2 memristors, providing guidance for the fabrication of defective metal oxides and promoting research on interstitial-triggered resistive switching and optoelectronic memristors.
MATERIALS SCIENCE AND TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Maurice de Koning, Wei Cai, Claudio Cazorla, Jordi Boronat
Summary: The mass transport properties along dislocation cores in hcp 4He are studied using a fully correlated quantum simulation approach and the PIGS method. The results show that the defective 4He systems have a negligible Bose-Einstein condensate fraction, indicating the absence of intrinsic superfluidity in dislocation cores. This challenges the interpretation of the mass-flux-experiment observations and calls for further experimental investigation.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Yue Jiang, Cui Ying Toe, Sajjad S. Mofarah, Claudio Cazorla, Shery L. Y. Chang, Yanting Yin, Qi Zhang, Sean Lim, Yin Yao, Ruoming Tian, Yuan Wang, Tasmia Zaman, Hamidreza Arandiyan, Gunther G. Andersson, Jason Scott, Pramod Koshy, Danyang Wang, Charles C. Sorrell
Summary: This study demonstrates the potential of using defective BaTiO3-x nanoparticles for piezo-photocatalysis of seawater, showing a promising solution to the limitations of hydrogen production such as the need for purified water and external power. The material's piezoelectric activity was enhanced through a straightforward annealing process, leading to stable piezoelectric tetragonal domains. Experimental techniques revealed the effects of reduction on the energy band structure, confirming the significant piezoelectric effect and presence of self-polarization. Hydrogen evolution was characterized using different water sources, and the results showed a substantial hydrogen evolution rate for both deionized and natural seawater. This work provides new perspectives for large-scale green H2 production using readily available piezoelectric materials with abundant natural resources.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Pharmacology & Pharmacy
Sofia Valenti, Claudio Cazorla, Michela Romanini, Josep Lluis Tamarit, Roberto Macovez
Summary: The formation of coamorphous mixtures of drugs can improve solubility and bioavailability while enhancing stability. A kinetically stable amorphous binary mixture of diazepam and nordazepam was studied. The eutectic phase diagram showed a eutectic composition of 0.18 molar fraction of nordazepam with a eutectic melting point of 395.4 +/- 1.2 K. The mixtures exhibited higher glass-transition temperatures and were stable against crystallization. Dielectric spectroscopy revealed relaxation processes in both drugs. The attractive forces within the heteromolecular dimer were confirmed by FTIR spectroscopy and DFT simulations.
Article
Chemistry, Multidisciplinary
Cibran Lopez, Agusti Emperador, Edgardo Saucedo, Riccardo Rurali, Claudio Cazorla
Summary: Solid-state electrolytes (SSEs) are crucial for green-energy conversion and storage technologies, but their design principles are still uncertain. By using first-principles materials modelling, computational power, and advanced data analysis techniques, we are making progress in solving this fundamental problem.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Physical
Zhao Liu, Biao Wang, Dewei Chu, Claudio Cazorla
Summary: Finding cost-effective and efficient photocatalytic materials for water splitting under visible light is a challenge in environmental material science. Researchers screened around 1000 bulk piezoelectric materials and identified about 10 promising piezo-photocatalysts through high-throughput screening and theoretical calculations.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Materials Science, Multidisciplinary
Claudio Cazorla, Riccardo Rurali
Summary: This study predicts the magnetophononic effects in materials undergoing antiferromagnetic (AFM) <-> ferromagnetic (FM) phase transitions, allowing for tuning of the thermal conductivity of crystals by applying magnetic fields. Using first-principles methods, a significant and anomalous increase of approximate to 40% in the lattice heat conductivity kappa(L) is predicted for the metamagnetic phase transition in bulk FeRh near room temperature. These effects are attributed to large anharmonic spin-phonon couplings causing significant differences in the phase space of allowed phonon-phonon collision processes in the respective AFM and FM phases.
Article
Materials Science, Multidisciplinary
Long Hu, Qingya Li, Yuchen Yao, Qiang Zeng, Zizhen Zhou, Claudio Cazorla, Tao Wan, Xinwei Guan, Jing-Kai Huang, Chun-Ho Lin, Mengyao Li, Soshan Cheong, Richard D. Tilley, Dewei Chu, Jianyu Yuan, Shujuan Huang, Tom Wu, Fangyang Liu
Summary: This study utilizes recycled PbI2 from spent lead acid batteries to synthesize CsPbI3 quantum dots, addressing the issue of environmental pollution in traditional lead smelting processes, recycling lead waste, and successfully synthesizing high-quality quantum dots.
ACS MATERIALS LETTERS
(2022)
