Article
Chemistry, Analytical
Yanling Xu, Xia Xie, Ruiguang Zhang, Wenjing Yuan
Summary: In this study, we propose a method to modify BPNS by surface chemistry to regulate its gas sensing properties and improve selectivity and stability. The self-polymerization of dopamine and secondary reactions produce a PDA layer that can interact with gas analytes through hydrogen bonding, significantly increasing the sensitivity to NO2. Further surface functionalization yields a variety of modified PDA@BPNS composites with extended sensing properties and successfully identifies different gas molecules.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Chemistry, Multidisciplinary
Daniel Tofan, Yukako Sakazaki, Kendahl L. Walz Mitra, Ruoming Peng, Seokhyeong Lee, Mo Li, Alexandra Velian
Summary: This study introduces a facile solution-phase protocol to modify the Lewis basic surface of few-layer black phosphorus (bP) and demonstrates the effectiveness of Al and Ga halides in preventing ambient degradation of bP. Various microscopic and spectroscopic methods are used to investigate the interaction between Lewis acids and the bP lattice, showing that the protocol opens a path for deterministic and persistent tuning of electronic properties in bP.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Multidisciplinary Sciences
Feng Sheng, Chenqiang Hua, Man Cheng, Jie Hu, Xikang Sun, Qian Tao, Hengzhe Lu, Yunhao Lu, Mianzeng Zhong, Kenji Watanabe, Takashi Taniguchi, Qinglin Xia, Zhu-An Xu, Yi Zheng
Summary: In this study, synergistic effects between spin-orbit coupling and the Stark effect in centrosymmetric few-layer black arsenic are reported, leading to particle-hole asymmetric Rashba valley formation and exotic quantum Hall states controlled by electrostatic gating. These novel phenomena are rooted in the unique lattice structure and orbital symmetries of black arsenic, enabling gate-tunable manipulation of Rashba valleys for two-dimensional electronic systems with unconventional quantum Hall states.
Article
Chemistry, Multidisciplinary
Souvik Biswas, Joeson Wong, Supavit Pokawanvit, Wei-Chang David Yang, Huairuo Zhang, Hamidreza Akbari, Kenji Watanabe, Takashi Taniguchi, Albert V. Davydov, Felipe H. da Jornada, Harry A. Atwater
Summary: By characterizing and calculating the structure of the edges of black phosphorus (BP), researchers have discovered that certain atomic reconstructions on the edges can strongly confine excitons, resulting in unique emission features. They have also demonstrated efficient electrically-controlled emission from localized edge excitons. These findings provide insights for exploring nanoribbons and quantum dots as hosts for narrowband light generation.
Article
Chemistry, Multidisciplinary
Fenfa Yao, Zhangru Xiao, Jingsi Qiao, Wei Ji, Rong-Jun Xie, Chuanhong Jin
Summary: This study investigates edge reconstruction and evolution in monolayer black phosphorus using in situ high-resolution transmission electron microscopy, revealing periodic variations in bond length and bond angles of edge atoms. Experimental observations are further supported by first-principles calculations, providing insights into edge stability in 2D BP materials and potential pathways for controlled edge structure engineering.
Article
Chemistry, Multidisciplinary
Prakriti P. Joshi, Ruiyu Li, Joseph L. Spellberg, Liangbo Liang, Sarah B. King
Summary: This study used polarization-dependent photoemission electron microscopy to visualize the anisotropic optical absorption of black phosphorus (BP) flakes and found different characteristics of optical absorption at the edges compared to the interior. This phenomenon is caused by changes in the charge distribution and transition dipole moments of edge electronic states.
Article
Chemistry, Multidisciplinary
Helene Seiler, Daniela Zahn, Marios Zacharias, Patrick-Nigel Hildebrandt, Thomas Vasileiadis, Yoav William Windsor, Yingpeng Qi, Christian Carbogno, Claudia Draxl, Ralph Ernstorfer, Fabio Caruso
Summary: By combining experiments and theory, we have identified highly anisotropic electron-phonon scattering processes as the primary driving force of nonequilibrium lattice dynamics in black phosphorus and developed an approach to reproduce experimental features. This method could be extended to other nonequilibrium phenomena involving coupled electron-phonon dynamics.
Article
Chemistry, Physical
Francesco Sgarbossa, Alberto Levarato, Sara Maria Carturan, Gian Andrea Rizzi, Cristina Tubaro, Gianluca Ciatto, Federica Bondino, Igor Pis, Enrico Napolitani, Davide De Salvador
Summary: This study examines the use of different phosphorus compounds as precursors for monolayer formation on the Ge surface, evaluating the role of deposition parameters and the influence of deposition ambient conditions on the adsorption process. The research identifies allyl-diphenyl phosphine as the best precursor for Ge doping, leading to the formation of a homogenous fully active doped region with high concentration levels for n(+)/p junction formation.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Pei Liu, Ece Arslan Irmak, Annick De Backer, Annelies De Wael, Ivan Lobato, Armand Beche, Sandra Van Aert, Sara Bals
Summary: This study successfully achieved an atomic resolution 3D investigation of supported Au nanoparticles by combining atom counting and molecular dynamics relaxation, and explored the structural evolution of these nanoparticles at different temperatures.
Article
Chemistry, Multidisciplinary
Xiao Liu, Kai Chen, Xingyun Li, Qingchi Xu, Jian Weng, Jun Xu
Summary: 2D materials, such as black phosphorus (BP), have shown rapid development due to their unique properties. While BP offers advantages like thickness-dependent bandgap and high charge-carrier mobility, its reactivity towards water/oxygen poses challenges for practical applications. Nonetheless, the lone-pair electrons on BP can be leveraged in the construction of hybrid materials to enhance performance in various applications.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Yingqi Tian, Zhaoxuan Xie, Zhen Luo, Haibo Ma
Summary: Mixed-precision optimization is an effective technique for improving computational performance while maintaining accuracy in quantum chemistry methods. In this study, a two-level mixed-precision implementation for the density matrix renormalization group (DMRG) method is developed. Benchmark results show that the proposed implementation achieves both improved performance and preserved accuracy.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Engineering, Biomedical
Jintao Fu, Ting Liu, Xiaoqian Feng, Yixian Zhou, Minglong Chen, Wenhao Wang, Yiting Zhao, Chao Lu, Guilan Quan, Jianfeng Cai, Xin Pan, Chuanbin Wu
Summary: Engineered black phosphorus (BP) nanosheets with epsilon-poly-l-lysine (ε-PL) have been developed to enhance antibacterial activity and achieve in situ hyperthermia under near-infrared irradiation. The BP@ε-PL complex can effectively disinfect Methicillin-resistant Staphylococcus aureus (MRSA) within 15 minutes in vitro and achieve a 99.4% antibacterial rate in an MRSA skin infection model in vivo, with minimal toxicity.
ADVANCED HEALTHCARE MATERIALS
(2022)
Article
Chemistry, Physical
Muhammad Atif, Hafiz Zeshan Haider, Roberta Bongiovanni, Maria Fayyaz, Tayyaba Razzaq, Sara Gul
Summary: This review compares the modifications of carbon black surface through chemisorption and physisorption. It finds that the first method, despite its high yield, is ineffective for thermally unstable materials, while the second method, although effective for thermally unstable materials, is delicate due to easy desorption.
SURFACES AND INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Myeongjin Lee, Nasir Ali, Fida Ali, Kenji Watanabe, Takashi Taniguchi, Won Jong Yoo
Summary: The study measured the in-plane electrical conductance of BP FETs in different directions using an edge contact method, finding anisotropies of approximately 5.5 and 7.5. Results showed that edge roughness scattering limited the mobility of BP FETs, while impurity scattering and phonon scattering had different effects on the mobility of BP FETs with top contact at different temperatures.
ADVANCED ELECTRONIC MATERIALS
(2022)
Article
Energy & Fuels
Giuseppe Scardera, Shaozhou Wang, Yu Zhang, Muhammad Umair Khan, Shuai Zou, Daqi Zhang, Rasmus Schmidt Davidsen, Ole Hansen, Ly Mai, David N. R. Payne, Bram Hoex, Malcolm D. Abbott
Summary: This article investigates the impact of specific surface area (SSA) on sheet resistance in the integration of nanotextured black silicon (B-Si) into solar cells. The study suggests that SSA is a better indicator for reducing sheet resistance. Doping level of B-Si increases with higher SSA, as indicated by 2-D dopant contrast imaging, and 3-D diffusion simulations show that radial doping and metallurgical junction depth also increase with higher SSA.
IEEE JOURNAL OF PHOTOVOLTAICS
(2021)
Review
Chemistry, Multidisciplinary
Xiaomei Shen, Zhenzhen Wang, Xuejiao J. Gao, Xingfa Gao
Summary: Nanozymes are inorganic nanomaterials with enzyme-like catalytic activities. The research on nanozymes is a hot topic in interdisciplinary science involving materials, chemistry, and biology. DFT calculations have played an increasingly important role in exploring the mechanisms and kinetics of nanozymes by providing atomistic-level insights into the microscopic processes. This review summarizes the research progress and focuses on the computational studies that complement experimental findings and promote the understanding of nanozyme mechanisms and kinetics.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Qiao-Zhi Li, Huizhen Fan, Zhenzhen Wang, Jia-Jia Zheng, Kelong Fan, Xiyun Yan, Xingfa Gao
Summary: Currently, the research on catalysts that catalytically cut phos-phoester bonds using nanomaterials (NMs) is mainly limited to NMs consisting of high-valent metal ions, and a universal theory guiding the discovery of such NM catalysts is still lacking. This study investigates the mechanisms, kinetics, activity descriptors, and theoretical models for predicting the catalytic activities of arbitrary metal and metal-oxide NMs through density functional theory calculations and experiments. The results provide a systematic understanding of previously reported NM catalysts and theoretical guidelines for further optimization and screening of these catalysts.
Article
Engineering, Biomedical
Xuejiao J. Gao, Jun Yan, Jia-Jia Zheng, Shengliang Zhong, Xingfa Gao
Summary: In this study, a method for predicting the catalytic activities of materials towards tumor therapy was developed. This method combines adsorption-energy-based descriptors and criteria with density functional theory calculations and machine learning models. The method allows for efficient screening of 2D materials for catalytic therapy and will greatly contribute to the development of catalytic nanomaterials for medical applications.
ADVANCED HEALTHCARE MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Huizhen Fan, Jiajia Zheng, Jiaying Xie, Juewen Liu, Xingfa Gao, Xiyun Yan, Kelong Fan, Lizeng Gao
Summary: Nanozymes have great potential as alternatives to natural enzymes, but their practical use is limited by their low catalytic activity compared to natural enzymes. This study employed a surface engineering strategy using charge-transferrable ligands, such as polystyrene sulfonate (PSS), to improve the specific activity of Ru nanozymes. The modified Ru nanozyme exhibited a peroxidase-like specific activity double that of horseradish peroxidase. The modified Ru-peroxidase nanozyme was successfully used to develop an immunoassay with significantly increased detection sensitivity compared to traditional enzyme-linked immunosorbent assay.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Guolong Xing, Jingjuan Liu, Yi Zhou, Shuai Fu, Jia-Jia Zheng, Xi Su, Xingfa Gao, Osamu Terasaki, Mischa Bonn, Hai I. Wang, Long Chen
Summary: Conductive metal-organic frameworks (c-MOFs) with excellent electrical conductivities and charge transport properties were synthesized using contorted hexabenzocoronene (c-HBC) derivatives as nonplanar and highly soluble ligands. Three c-MOFs with different geometries and packing modes were obtained, among which c-HBC-12O-Cu exhibited the highest intrinsic electrical conductivity and all c-HBC-based c-MOFs showed high charge carrier mobilities. This work provides a systematic and modular approach to enhance the structure and charge transport properties of c-MOFs using nonplanar and highly soluble ligands.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Biochemistry & Molecular Biology
Akbar Hussain, Abdur Rauf, Ejaz Ahmed, Muhammad Saleem Khan, Shabeer Ahmad Mian, Joonkyung Jang
Summary: Titanium dioxide (TiO2) has been investigated as a photoelectrode material for solar-energy-driven water splitting. However, its limitations in terms of conductivity, light absorption, and band gap have hindered its application. In this study, the substitution of Ag, Fe, and Co in TiO2 was found to alter its properties and shift the bandgap to the visible region. Co-doped TiO2 showed high absorption and photoconductivity, as well as a low bandgap suitable for water reduction without external energy.
Article
Biochemistry & Molecular Biology
Kiduk Kim, Seyong Choi, Zhengqing Zhang, Joonkyung Jang
Summary: By using molecular dynamics simulation, we studied the wettability of a textured surface with a periodic array of hierarchical pillars. We investigated the wetting transition from the Cassie-Baxter (CB) to Wenzel (WZ) states by changing the height and spacing of the minor pillars. Our findings reveal the molecular structures and free energies of the transition and meta-stable states between the CB and WZ states. The taller and denser minor pillars greatly enhance the hydrophobicity of the pillared surface, increasing the activation energy required for the CB-to-WZ transition and significantly increasing the contact angle of a water droplet on such a surface.
Article
Multidisciplinary Sciences
Xuejing Cui, Xiaoyu Wang, Xueling Chang, Lin Bao, Junguang Wu, Zhiqiang Tan, Jinmei Chen, Jiayang Li, Xingfa Gao, Pu Chun Ke, Chunying Chen, Catherine Murphy
Summary: Carbon-based nanomaterials (CNMs) have been found in humans, and their integration into the endogenous carbon flow through the gut microbiota has been uncovered. The gut microbiota ferments CNMs, incorporating inorganic carbon into organic butyrate. Butyrate-producing bacteria prefer CNMs as their carbon source, and excessive butyrate derived from microbial CNMs fermentation affects the function of intestinal stem cells. This study highlights the need to assess the transformation of CNMs and their health risk via the gut-centric physiological and anatomical pathways.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Physical
Zhenzhen Wang, Huan Meng, Xuejiao J. Gao, Jia-Jia Zheng, Xingfa Gao
Summary: The Hammett equation is commonly used for theoretical modeling of the substituent effects on catalytic activities of metal-organic frameworks (MOFs). However, its application to MOF catalysts faces challenges due to unknown transferability of empirical parameters. In this study, a linker orbital energy model is proposed, which offers a simple way to estimate the remote electronic substituent effects on MOF catalysis and demonstrates its general applicability to MOFs based on extensive literature review. The model can be utilized for designing the catalytic activities of metal nodes in MOFs by manipulating the electronic properties of linkers and substituents.
NPJ COMPUTATIONAL MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Xuejiao J. Gao, Yuliang Zhao, Xingfa Gao
Summary: Developing biocompatible catalytic nanomaterials to target cancer reactive oxygen species (ROS) has provided a promising alternative chemotherapy strategy. Despite progress in synthesizing inorganic nanomaterials with potential therapeutic functions, the chemicobiological mechanisms underlying ROS-targeted catalysis and subsequent cancer therapeutic functions of nanomaterials remain elusive. This study proposes catalytic signal transduction theory to bridge the gap between catalytic activities and medical functions of inorganic nanomaterials, providing theoretical tools for the design and screening of candidate nanomaterials for cancer therapy.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Wei Xu, Jia-Jia Zheng, Yu-An Li, Xingfa Gao, Xiaobo Ji, Yi-Ge Zhou
Summary: The electrochemical processes of individual PB particles were investigated using nano-impact electrochemistry, revealing the kinetic mechanism of each oxidation/reduction reaction through theoretical simulation. The partially contradictory conclusion between single-particle analysis and the ensemble-averaged measurement was discussed. These findings contribute to a better understanding of the electrochemical processes of cathode materials with multiple redox centers and facilitate the development of effective strategies to optimize these materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Cong Liu, Lin Gui, Jia-Jia Zheng, Yong-Qiang Xu, Benli Song, Li Yi, Yijiang Jia, Ayijiang Taledaohan, Yuji Wang, Xingfa Gao, Zeng-Ying Qiao, Hao Wang, Zhiyong Tang
Summary: Metaloxide nanozymes have emerged as the most promising candidates for treating oxidative stress-mediated disorders, but their current efficacy is insufficient. This study introduces an intrinsic strain-mediated ultrathin ceria nanoantioxidant, which exhibits enhanced SOD-mimetic and total antioxidant activities. In vivo experiments demonstrate that these ultrathin ceria nanoplates can significantly improve the treatment of ischemic stroke, outperforming the commonly used drug edaravone.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Polymer Science
Sivagangi Reddy Nagella, Sung Soo Park, Ramesh Kumar Chitumalla, Joonkyung Jang, Chang-Sik Ha
Summary: This study presents the design and synthesis of a novel polyimide with low dielectric constants and optical transparency, showcasing its potential in 5G/6G communication applications.
POLYMER INTERNATIONAL
(2023)
Article
Biochemistry & Molecular Biology
Sivagangi Reddy Nagella, Soojeong Choi, Soo-Yong Park, Chang-Sik Ha, Youngmi Jung, Ramesh Kumar Chitumalla, Joonkyung Jang, Ji-Young Yoon, Ildoo Chung
Summary: In this study, chitosan-based nanogels were developed to provide controlled release of anesthetic drugs for effective postoperative pain management. The nanogels showed high encapsulation efficiencies and computational studies were conducted to evaluate the drug-nanoparticle interaction. In vitro release experiments demonstrated sustained and controlled release of the drug by the nanoparticles.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Seyong Choi, Kiduk Kim, Kisang Byun, Joonkyung Jang
Summary: Introducing a microscale pillar array can adjust the wettability of a flat surface, especially in engineering a superhydrophobic surface. It is important to accurately predict the contact angle of a water droplet prior to constructing the pillars to avoid trial-and-error experiments. This study proposes a convolutional neural network model that can predict the contact angle using a three-dimensional descriptor of the surface topography.
