Article
Chemistry, Inorganic & Nuclear
Wen-Jin Yin, Yu Liu, Bo Wen, Xi-Bo Li, Yi-Feng Chai, Xiao-Lin Wei, Shangyi Ma, Gilberto Teobaldi
Summary: Charge-carrier mobility is a crucial factor in semiconductor materials' transport properties, especially for nanoscale devices. The study investigated monolayer Janus MoSSe nanoribbons' electronic properties and mobility, finding that zigzag nanoribbons are metallic and armchair nanoribbons are semiconducting with oscillating mobility values.
DALTON TRANSACTIONS
(2021)
Article
Physics, Multidisciplinary
Jianlin He, Guili Liu, Chunwei Zhang, Guoying Zhang
Summary: This study investigated the adsorption of carbon monoxide (CO) on non-metallic edge-modified zigzag arsenene nanoribbon (ZAsNR) by using a density generalized theory first principles approach. The results showed that CO molecules preferred to be valley-positioned and tilted when adsorbed on the ZAsNR surface. Furthermore, the different modifications of H, B, C, N, and F atoms on ZAsNR led to varying levels of adsorption energy and conductivity variation. It was found that the O-atom-modified ZAsNR system exhibited significant charge transfer and increased conductivity, indicating its potential as a new sensor material.
CHINESE JOURNAL OF PHYSICS
(2023)
Article
Physics, Applied
Weijie Hao, Zhigen Wu, Xiaobao Li, Yuxue Pu
Summary: The edge elasticity and its effect on flexoelectric response of Janus MoSSe nanoribbons were systematically explored using density functional theory calculations. Both armchair and zigzag terminated edges of the nanoribbons were found to be under tension due to edge stresses, leading to spontaneous bending deformation. The flexoelectronic properties of the semiconducting armchair MoSSe nanoribbons strongly depend on their widths, with the out-of-plane flexoelectric coefficients varying accordingly.
JOURNAL OF APPLIED PHYSICS
(2021)
Review
Materials Science, Multidisciplinary
Asha Yadav, Carlos Mera Acosta, Gustavo M. Dalpian, Oleksandr I. Malyi
Summary: The successful exfoliation of graphene has sparked interest in predicting and experimenting with new 2D materials. However, to bridge the gap between theory and experiment, there is a need to evaluate and minimize computational and Legoland factors.
Article
Engineering, Electrical & Electronic
Tara Ghafouri, Negin Manavizadeh, Ebrahim Nadimi
Summary: In this paper, a nanostructured solid-state biosensor is proposed for non-enzymatic detection of creatine. The sensing properties of the device are studied using first-principles density functional theory. The results demonstrate the sensitivity of the sensor to creatine and its potential application in muscle hypertrophy research.
IEEE SENSORS JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Dorye L. Esteras, Andrey Rybakov, Alberto M. Ruiz, Jose J. Baldovi
Summary: The recent isolation of two-dimensional magnets has opened up exciting possibilities for spintronics and magnonics in miniaturization. Atomically thin materials have outstanding deformation capacity, which allows their properties to be controlled through strain engineering. In this study, the magnetic properties, magnon dispersion, and spin dynamics of the air-stable 2D magnetic semiconductor CrSBr under mechanical strain were investigated using first-principles calculations. The results provide a detailed analysis of the competing interactions that stabilize the long-range ferromagnetic order in the monolayer. It is shown that the magnon dynamics of CrSBr can be selectively modified along different crystallographic directions by applied strain, indicating the potential of this quasi-1D electronic system for magnon straintronics applications. Additionally, a 30% increase in TC, which allows spin waves to propagate at higher temperatures, is predicted to be driven by strain.
Article
Nanoscience & Nanotechnology
Gang Yuan, Xinguo Ma, Jiajun Liao, Tian Xie, Qihai Xie, Zhongyong Yuan
Summary: In this study, a Janus structure, ASSiN2 (A = Cr, Mo, W) monolayers, was proposed as a potential high-performance photocatalyst with stable structure and semiconductor behaviors. The Janus structures were found to have enhanced intrinsic electric field, facilitating the separation of photogenerated carriers. Specifically, the WSSiN2 monolayer exhibited suitable band-edge potentials for photocatalytic water splitting, high electron mobility, and strong visible-light absorption ability, suggesting its great application potential in photocatalysis. These findings provide reliable evidence for the further development of 2D Janus materials as high-performance photocatalysts.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Physical
Jose D. Gouveia, Gerard Novell-Leruth, Francesc Vin, Francesc Illas, Jose R. B. Gomes
Summary: MXenes, a newly discovered class of two-dimensional materials, show promising potential for biomedical and electronic applications. First-principles calculations on the titanium carbide MXene surface reveal physisorption as the dominant mechanism for nucleobases, with molecules sitting parallel to the surface at a distance of about 2.5A. The moderate adsorption energies and van der Waals interactions suggest the Ti2CO2 MXene's suitability as a nucleobase sensor.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Pankaj Kumar, Debesh R. Roy
Summary: A first principle investigation of two-dimensional alkaline-earth carbides (M2C; M = Mg, Ca, Sr, Ba) materials is reported for the first time. The investigation included the study of their structural, electronic, and mechanical properties. The compounds were found to be dynamically and energetically stable, metallic in behavior except for Ba2C compound, and showed potential applications as hard conductors based on their good metallicity and hardness.
Editorial Material
Nanoscience & Nanotechnology
Sheng-Yi Xie, Xian-Bin Li
Summary: The study found a novel method to produce metallic GNRs by inserting a symmetric superlattice into other semiconductive GNRs, broadening their applications in nanoelectronics and fundamental science.
NANO-MICRO LETTERS
(2021)
Article
Physics, Applied
Qiuyue Ma, Wenhui Wan, Yingmei Li, Yong Liu
Summary: Based on density functional theory, Janus Mn2AsSb and Mn2PSb monolayers are predicted to be 2D intrinsic ferromagnetic half-metals, exhibiting promising electronic and magnetic properties for 2D spintronic devices.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Raphael M. Tromer, Isaac M. Felix, Levi C. Felix, Leonardo D. Machado, Cristiano F. Woellner, Douglas S. Galvao
Summary: This study investigates the adsorption mechanisms of hydrogen atoms and molecules on 2D metallic porphyrins using DFT simulations. The results show that hydrogen atoms are chemisorbed while hydrogen molecules are physisorbed. Vanadium and chromium embedded porphyrins exhibit the highest maximum adsorption energies for hydrogen atoms, while scandium embedded porphyrins exhibit the highest maximum adsorption energy for hydrogen molecules. Furthermore, charge transfer is minimal for physisorption and significant for chemisorption. Uniaxial strain has minimal effects on the adsorption properties of 2D metallic porphyrins.
Article
Chemistry, Multidisciplinary
Qi Chen, Kailai Yang, Bo Shi, Xiaoyan Yi, Junxi Wang, Jinmin Li, Zhiqiang Liu
Summary: Beyond traditional heteroepitaxy, 2D-materials-assisted epitaxy opens opportunities to revolutionize future material integration methods. However, basic principles in 2D-material-assisted nitrides' epitaxy remain unclear, which impedes understanding the essence, thus hindering its progress. Here, the crystallographic information of nitrides/2D material interface is theoretically established, which is further confirmed experimentally. It is found that the atomic interaction at the nitrides/2D material interface is related to the nature of underlying substrates. For single-crystalline substrates, the heterointerface behaves like a covalent one and the epilayer inherits the substrate's lattice. Meanwhile, for amorphous substrates, the heterointerface tends to be a van der Waals one and strongly relies on the properties of 2D materials. Therefore, modulated by graphene, the nitrides' epilayer is polycrystalline. In contrast, single-crystalline GaN films are successfully achieved on WS2. These results provide a suitable growth-front construction strategy for high-quality 2D-material-assisted nitrides' epitaxy. It also opens a pathway toward various semiconductors heterointegration.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Bing Fu, Xiaozhe Yang, Guolong Yu, Liangrong Li, Gang Feng
Summary: The mechanical, electronic, and magnetic properties, structural transformation, and stability of CdSe nanoribbons (CdSeNRs) under uniaxial tensile strain have been studied using first-principles calculations. The band gap decreases with increasing tensile strain in the elastic range, but dramatically increases when the strain exceeds the yielding point for armchair CdSeNRs (ACdSeNRs). The magnetic moment of zigzag CdSeNRs (ZCdSeNRs) changes slightly in the elastic range and decreases with increasing strain in the plastic range due to structural transformation. The mechanical properties, such as force constant and in-plane stiffness, are dependent on the width of the nanoribbons for both ACdSeNRs and ZCdSeNRs. The binding energies indicate that armchair nanoribbons are more stable than zigzag nanoribbons of comparable width. The electronic and magnetic properties of CdSeNRs can be effectively modulated by applying tensile strain, while the mechanical properties are highly dependent on strain and width.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Pernilla Helmer, Joseph Halim, Jie Zhou, Roopathy Mohan, Bjorn Wickman, Jonas Bjork, Johanna Rosen
Summary: This study investigates the termination composition and material properties of Mo4/3B2-xTz from both theoretical and experimental perspectives. It is found that Mo4/3B2-xTz is dynamically stable and can exhibit semiconducting, semimetallic, or metallic behavior depending on the combination of different terminations. The approximate chemical formula of a freestanding film of boridene is determined as Mo1.33B1.9O0.3(OH)(1.5)F-0.7. Furthermore, Mo4/3B2-xTz shows high catalytic performance for the hydrogen evolution reaction.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Kui Rao, Zi-Ran Liu, Xin-Fu He, Wen Yang
Summary: The addition of alloying elements has a significant impact on the behavior of helium (He) in metal alloys. Based on first-principles calculations, the effects of solutes on the behavior of He and He-He pairs in face-centered cubic (fcc) iron were investigated. It was found that Ti, P, Si, and C have a stronger attraction to He compared to Ni and Cr in fcc iron. Ti and P can weaken He self-trapping, while Cr and C are beneficial for He self-trapping. Ti and Si increase the diffusion barrier of He, while Cr and P decrease it.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Biochemistry & Molecular Biology
Jinyue Ge, Junrui Wang, Hongbo Pang, Fei Li, Danjing Lou, Weiya Fan, Ziran Liu, Jiaqi Li, Danting Li, Baoxuan Nong, Zongqiong Zhang, Yanyan Wang, Jingfen Huang, Meng Xing, Yamin Nie, Xiaorong Xiao, Fan Zhang, Wensheng Wang, Jianlong Xu, Sung Ryul Kim, Ajay Kohli, Guoyou Ye, Weihua Qiao, Qingwen Yang, Xiaoming Zheng
Summary: This study re-sequenced 1070 rice varieties from China and other regions in Asia, revealing the genomic landscape of rice diversity in China. Chinese rice varieties primarily belong to the indica-II and temperate japonica groups, and genomic segments underlying the differences between subgroups are associated with plant height, grain width, and heading date.
JOURNAL OF GENETICS AND GENOMICS
(2022)
Article
Computer Science, Interdisciplinary Applications
Jingxin Hu, Jing Luo, Ziran Liu
Summary: In this study, a new method is proposed to predict the carrier mobility of 2D Janus TMDs by considering important factors neglected in previous calculations. The calculated results are in good agreement with experimental data, and this method can be used to select high carrier mobility materials and evaluate carrier mobility in 2D TMDs.
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2023)
Article
Plant Sciences
Zhenyun Han, Fei Li, Weihua Qiao, Baoxuan Nong, Yunlian Cheng, Lifang Zhang, Jingfen Huang, Yanyan Wang, Danjing Lou, Jinyue Ge, Meng Xing, Weiya Fan, Yamin Nie, Wenlong Guo, Shizhuang Wang, Ziran Liu, Danting Li, Xiaoming Zheng, Qingwen Yang
Summary: This study investigated the relationship between the color characteristics and gene expression of the green pericarp of weedy rice LM8. The findings revealed that the green color of the pericarp was due to inhibited chlorophyll degradation. Candidate genes related to chlorophyll metabolism in the rice pericarp were identified through analysis of chromosome hotspot regions. The study highlights the importance of chlorophyll biosynthesis- and degradation-related genes in regulating chlorophyll accumulation during pericarp maturation.
FRONTIERS IN PLANT SCIENCE
(2022)
Article
Engineering, Aerospace
Ziran Liu, Chengfei Yue, Fan Wu, Feng Wang, Xibin Cao
Summary: This paper investigates the high precision attitude control for satellites with large misaligned rotational component and proposes a novel model-free prescribed performance adaptive control (MF-PPAC) method. The MFAC strategy is utilized to achieve high-precision attitude control based on the system measurement, showcasing its superiority in handling nonlinearity and uncertainty of the spacecraft system, especially for those with unbalanced rotational components. The effectiveness of the proposed method is demonstrated through simulation and comparison with disturbance-observer-based PD control and MFAC.
ADVANCES IN SPACE RESEARCH
(2023)
Article
Chemistry, Physical
Ziran Liu, Zhixing Liu, Rui Wang, Zhi-Guo Zhang, Jide Wang, Chunfeng Zhang
Summary: In this study, the effect of polar environment on excited state dynamics in OPV molecules was investigated. The findings reveal that the excited states in molecules with strong electron push-pulling effects are stabilized and undergo faster intersystem crossing processes in polar solvents. These results suggest that manipulating the polar environment and electron push-pulling effect can improve device performance.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Metallurgy & Metallurgical Engineering
Zhaoqun Chen, Yuxiang Lai, Linghong Liu, Ziran Liu, Jianghua Chen
Summary: Microalloying elements play a crucial role in improving the stability and properties of beta ''/Al interface and beta '' phase in Al-Mg-Si alloys, as demonstrated by first-principles calculations and HAADF-STEM imaging. The effects of the microalloying elements on the stability were analyzed, and a rule regarding the stable occupancy of solute atoms was obtained. These findings provide a theoretical basis for future microalloying strategies in Al-Mg-Si alloys.
ACTA METALLURGICA SINICA-ENGLISH LETTERS
(2023)
Article
Plant Sciences
Zhenyun Han, Fei Li, Weihua Qiao, Xiaoming Zheng, Yunlian Cheng, Lifang Zhang, Jingfen Huang, Yanyan Wang, Danjing Lou, Meng Xing, Weiya Fan, Yamin Nie, Wenlong Guo, Shizhuang Wang, Ziran Liu, Qingwen Yang
Summary: Common weedy rice plants are important genetic resources for breeding programs. In this study, the weedy rice line LM8 was examined to determine its genetic background and variation patterns. The results showed that LM8 belongs to a subpopulation with admixture components from japonica and indica, and originated in a subtropical or tropical region. Various specific structure variations were found in the LM8 genome, and specific WRKY and NBS genes were identified, suggesting LM8's potential utility in rice breeding programs.
FRONTIERS IN PLANT SCIENCE
(2023)
Article
Physics, Applied
Jing Luo, Ziran Liu, Dongyang Li
Summary: In this work, the interaction between various solutes and vacancies in Mo alloys was investigated using first-principles calculations. It was found that light impurity elements have strong interaction with Mo, while most transition metal solutes exhibit attractive interaction with vacancies. The effects of electron and strain-elimination on solute-vacancy interaction were also discussed, and a database based on these effects was established.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Lianjie Hu, Ziran Liu, Xinfu He
Summary: Using first-principles calculations, the properties and bonding characteristics of alpha-uranium, an important metal in the nuclear industry, were investigated. The effect of DFT+U on elastic constants and stacking fault energy of alpha-uranium was found to be limited despite the inclusion of 5f electrons. The energy barrier of plane slip in alpha-uranium was determined, supporting the assumption of wrinkled quasi-atomic planes, and the electronic structure revealed the metallic bonding nature of these planes.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Qinqin Wei, Ziran Liu, Qiang Shen, Jianghua Chen, Xiandong Xu
Summary: A novel Nb2MoWC0.5 niobium alloy with good strength-plasticity synergy is developed by introducing eutectic NbC carbide. The alloy exhibits stable low-energy metal-carbide interface at high temperatures, enabling superior high-temperature strength and good room-temperature plasticity. The dilute NbC carbide with alloying elements provides a theoretical guidance for designing next-generation high-performance high-temperature alloys.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Biotechnology & Applied Microbiology
Danjing Lou, Fei Li, Jinyue Ge, Weiya Fan, Ziran Liu, Yanyan Wang, Jingfen Huang, Meng Xing, Wenlong Guo, Shizhuang Wang, Weihua Qiao, Zhenyun Han, Qian Qian, Qingwen Yang, Xiaoming Zheng
Summary: LncPheDB is a systematic resource for genome-wide long non-coding RNA (lncRNA) - phenotype associations in multiple species. It provides comprehensive information on lncRNA annotations, target gene predictions, variant-trait associations, gene-phenotype correlations, and more. With a large dataset spanning multiple species, a user-friendly interface, and a convenient search engine, LncPheDB plays a crucial role in studying the functions of lncRNAs in plants.
Article
Chemistry, Physical
Ziran Liu, Zhixing Liu, Rui Wang, Zhi-Guo Zhang, Jide Wang, Chunfeng Zhang
Summary: This study investigates the effect of polar environment on the excited-state dynamics of acceptor-donor-acceptor type OPV molecules, and reveals that symmetry breaking in polar solvents can stabilize excited states and accelerate intersystem crossing processes, reducing the energy gaps.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Ying Zhang, Ziran Liu, Changyan Guo, Cheng Guo, Yi Lu, Jide Wang
Summary: In this study, a green photocatalytic method was developed for the selective oxidation of cyclohexene coupled with hydrogen evolution from water splitting. Additionally, a rarely reported product, cyclohexanone, was detected in the reaction.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Ying Zhang, Ziran Liu, Changyan Guo, Tingxiang Chen, Cheng Guo, Yi Lu, Jide Wang
Summary: The development of difunctional photocatalyst for hydrogen production and high value-added fine chemicals is of great industrial significance. The CdS(ZB)/CdS(WZ)/Ni-BTC composites show excellent catalytic activity in photocatalytic selective oxidation of benzyl alcohol to benzaldehyde coupled with hydrogen evolution reaction, achieving high conversion and yield rates. The results demonstrate that a significant portion of H2 and D2 in the reaction system originate from the benzyl alcohol and D2O, respectively.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Multidisciplinary
Tinggui Chen, Baizhan Xia, Dejie Yu, Chuanxing Bi
Summary: This study proposes a gradient phononic crystal structure for enhanced acoustic sensing. By breaking the symmetry of the PC structure, topologically protected edge states are introduced, resulting in topological acoustic rainbow trapping. The robustness and enhancement properties are verified numerically and experimentally.
