Chenxi Wang

University of Chinese Academy of Sciences

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Zujian Wang

Chinese Academy of Sciences

Chao He

Fujian Institute of Research on the Structure of Matter

Xiaoming Yang

Chinese Academy of Sciences

Yunseok Kim

Sungkyunkwan University

Xifa Long

Chinese Academy of Sciences

Juewang Cai

Xiaoming Zhao

Tongji University

Fangping Zhuo

Technical University of Darmstadt

Xifa Long

University of Chinese Academy of Sciences

Kun Chen

University of Connecticut

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Chinese Academy of Sciences

University of Chinese Academy of Sciences

Sungkyunkwan University

Fujian Institute of Research on the Structure of Matter

Fuzhou University

Seoul National University

Oak Ridge National Laboratory

Tan Kah Kee Innovation Laboratory

Texas A&M University

Korea Advanced Institute of Science and Technology

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CCDC 1820346: Experimental Crystal Structure Determination

The Cambridge Structural Database (2018)

Xiaofeng Chen Jinbao Fan Guangyao Zeng Jinjin Ma Chenxi Wang

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccdc.csd.cc1z36v4

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Effects of B- and A/B-sites Codoping on lattice distortion and defect concentration for high electromechanical response of lead-free piezoelectrics

Acta Materialia (2024)

Salman Ali Khan Tauseef Ahmed Hong Woo Park Muhammad Habib Tae Kwon Song

Lattice (music)

10.1016/j.actamat.2024.120262

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Accelerated design of photovoltaic Ruddlesden–Popper perovskite Ca₆Sn₄S_14−xO_x using machine learning

APL Materials (2020)

Junjie Hu Chenxi Wang Qianhong Li Rongjian Sa Peng Gao

Ruddlesden–Popper (R–P) phase layered chalcogenide perovskites had attracted broad interest as potential lead-free high-performance photovoltaic absorbers. Ca3Sn2S7 is a graphene-like RP phase perovskite with a ultrahigh carrier mobility and a more significant absorption coefficient in the visible light region than those of the classic hybrid halide perovskite MAPbI3. However, the ultra-low direct bandgap of Ca3Sn2S7 is unfavorable for the photovoltaic application. In this work, we addressed these issues by designing an anion-mixed RP phase perovskite with an appropriate direct bandgap. The idea was to adjust its bandgap with different O proportions from 7.14% to 35.71%. We considered more than 3000 derivative structures of Ca6Sn4S14−xOx (x = 1–5) that were related to the arrangement of mixed S/O atoms. To ensure that the computational models were based on the screened optimal structures, we found that Ca6Sn4S14−xOx (x = 4 and 5) could increase the bandgap of Ca3Sn2S7 into the range of 1.19 eV–1.64 eV and 1.02 eV–1.47 eV, respectively. Meanwhile, Ca6Sn4S14−xOx also had absorption coefficients beyond 105 cm−1. These results made them possible candidates as new-generation photovoltaic absorbers. We also trained the supervised graph convolutional network and the unsupervised Mat-generative adversarial networks (GAN) for accelerating the density functional theory (DFT) calculation of over 3000 structures. Even if considering the time to generate the training samples by DFT, we prove that the Mat-GAN strategy could reduce the DFT calculation consumption by more than 99%. In order to reveal the distributive characteristics of the arrangement of mixed S/O, we adopted active machine learning to analyze the differences of these structures. We found that the O atom would preferentially replace the S in the Sn–S–Sn position.

Photodetection

10.1063/5.0022007

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Ultra-thin ferroelectrics

Materials Science and Engineering R Reports (2021)

Huimin Qiao Chenxi Wang Woo Seok Choi Min Hyuk Park Yunseok Kim

Device applications of ferroelectrics have not only utilized the switchable polarization but also adopted myriads of emerging physical properties. In particular, ferroelectrics in ultra-thin limit have recently attracted considerable scientific and technological interest owing to the increasing demand for miniaturization of electronic devices. In the last two decades, ultra-thin ferroelectrics have rapidly developed with the advances in the theoretical calculations, synthesis, and characterization techniques. However, atomic-scale realization and rigorous characterization of ultra-thin ferroelectricity remain challenging. In this review, we summarize state-of-the-art researches on ultra-thin ferroelectrics. We provide a brief overview of the history and underlying mechanism of ferroelectrics in the context of ultra-thin ferroelectrics. In particular, we discuss complex transition metal oxide ultra-thin ferroelectrics, ferroelectric two-dimensional materials, and fluorite HfO 2 -based ultra-thin ferroelectrics. Further, we discuss the characterization techniques used to verify the ultra-thin limit of ferroelectricity, followed by device applications based on various emergent properties of ultra-thin ferroelectrics. Finally, we provide a brief conclusion and outlook.

Characterization

10.1016/j.mser.2021.100622

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CCDC 1561002: Experimental Crystal Structure Determination

The Cambridge Structural Database (2017)

Yaoguo Shen Sangen Zhao Chenxi Wang Zujian Wang Jianghe Feng

10.5517/ccdc.csd.cc1pdbxb

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Organic manures reduce the bioavailability of fluoride in soil via different mechanisms

Environmental Pollution (2024)