Article
Chemistry, Physical
Simon Kaiser, Naresh B. Kotadiya, Roland Rohloff, Artem Fediai, Franz Symalla, Tobias Neumann, Gert-Jan A. H. Wetzelaer, Paul W. M. Blom, Wolfgang Wenzel
Summary: In amorphous organic semiconductor devices, the performance is dependent on both the material and device configuration. By calculating device characteristics from first principles, the effort of synthesizing molecules and fabricating devices can be greatly reduced. This approach of generating a digital twin of the entire device can be extended to multilayer stacks, enabling computer-designed materials and devices for systematic improvement of OLED devices.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Multidisciplinary
Ming Liu, Kaoru Hisama, Yongjia Zheng, Mina Maruyama, Seungju Seo, Anton Anisimov, Taiki Inoue, Esko Kauppinen, Susumu Okada, Shohei Chiashi, Rong Xiang, Shigeo Maruyama
Summary: Coaxial synthesis of single-walled and multiwalled molybdenum disulfide (MoS2) nanotubes on boron nitride nanotubes (BNNTs) was achieved by removing single-walled carbon nanotubes (SWCNTs) from heteronanotubes. Single-walled MoS2 nanotubes exhibit direct bandgap structure around 6-7 nm diameter, with a transition from indirect to direct gap above 5.2 nm. Presence of SWCNTs in BNNTs and single-walled MoS2 nanotubes significantly quenches the PL signal.
Review
Chemistry, Multidisciplinary
Ye Liu, Zhigang Zhao, Lixing Kang, Song Qiu, Qingwen Li
Summary: Single-walled carbon nanotubes (SWCNTs) with reproducible distribution of chiralities or single chirality are competitive for post-silicon electronics. Molecular doping is emerging as the primary approach to control the structure of SWCNTs and enable their use in various devices. This review provides an overview of the advances in molecular doping of SWCNTs, including dopant materials, effects on devices, and challenges and opportunities in this field.
Article
Materials Science, Multidisciplinary
Hong Yu, Yan Shang, Lei Pei, Guiling Zhang, Hong Yan
Summary: The transport property of a four-terminal MoS2NR/V-7(Bz)(8) device was investigated using density functional theory and NEGF technique. The interaction between the four terminals led to dissimilar currents in different leads, and the promising properties including NDR behavior and spin-polarized lead currents could be fine-tuned by adjusting the source bias or gate bias magnitude, which can be useful in designing multi-terminal nanoelectronic devices.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Puspitapallab Chaudhuri, Claudio Natalio Lima, H. O. Frota, Angsula Ghosh
Summary: Density functional theory calculations were used to investigate the adsorption of glycine on boron-nitrogen nanotubes, revealing that adsorption through the O-H group is the most stable. Structural parameters, binding energy, charge-density transfer, and other factors were combined to analyze the results.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Qi Yu
Summary: Single-atom catalysts (SACs), with high catalytic selectivity and tunable activity, have attracted significant attention in recent years. This study computationally screened non-noble metal SACs supported on MoS2, and found that Ni-1/MoS2 catalyst is the most stable among 3d-series SACs. The bonding properties between metal single atoms and MoS2 support, including Ni-S and Ni-Mo bonding, were systematically examined, which are critical for the electronic structure, stability, and catalytic properties of Ni-1/MoS2 catalyst. Furthermore, the high catalytic activity of Ni-1/MoS2 catalyst for CO2 reduction reaction (CO2RR) to methanol was investigated, providing theoretical insights for the design of efficient SACs on MoS2-based functional materials.
SCIENCE CHINA-MATERIALS
(2023)
Article
Chemistry, Physical
Abdul Jalil, Syed Zafar Ilyas, Simeon Agathopoulos, Ali Qureshi, Ishaq Ahmed, Tingkai Zhao
Summary: The 2D CoGeSe3 monolayer demonstrates good dynamic and thermal stability, suitable for use as a photocatalyst for water splitting. This material can absorb visible and ultraviolet light, has high electron and hole mobility, and matches the redox potential of water at neutral pH.
APPLIED SURFACE SCIENCE
(2021)
Review
Chemistry, Multidisciplinary
Jianping Zou, Qing Zhang
Summary: Single-walled carbon nanotubes (SWCNTs) are considered a promising electronic material for the future of electronics, with sub-10 nm SWCNT-field effect transistors (FETs) outperforming Si-based FETs. Recent advances in SWCNT electronics focus on fundamental electronic structures, carrier transport mechanisms, and metal/SWCNT contact properties, highlighting subthreshold switching properties for low-power device operations. Challenges and prospects for future SWCNT-based electronics include material preparation, device fabrication, and large-scale ICs integration.
Article
Chemistry, Physical
Ningning Jiang, You Xie, Sufang Wang, Yuling Song, Liyong Chen, Wei Han, Xinwen Jin, Zixuan Zhou, Zhengxin Yan
Summary: A novel BC6N/BN van der Waals heterostructure is fabricated. The structural stability, electronic structure, and carrier mobility of the BC6N/BN heterostructure induced by in-plane uniaxial and biaxial strains are systematically investigated. The results suggest that the electronic structure and carrier mobility of the BC6N/BN heterostructure can be modulated by in-plane strains, indicating its potential for designing next-generation nanoelectronics devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Ping Chen, Jinbo Pan, Wenchao Gao, Bensong Wan, Xianghua Kong, Yang Cheng, Kaihui Liu, Shixuan Du, Wei Ji, Caofeng Pan, Zhong Lin Wang
Summary: This study reports the anisotropic carrier mobility of 2H WSe2 and proposes an intrinsic screening layer to respond to the electrical anisotropy. By calculating different types of intrinsic screening layers, the electronic structures, effective masses, and scattering intensities are evaluated, leading to anisotropic mobility. This discovery offers new possibilities for adjusting the physical properties of 2H TMDCs.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Feng-Yin Li, Roberts I. Eglitis, Hong-Xing Zhang, Ran Jia
Summary: Through simulations, it is found that zigzag and armchair di-BNNTs have good thermodynamic and mechanical stability, making them potentially useful in solar conversion applications.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Thaina Araujo Oliveira, Paloma Vieira Silva, Vincent Meunier, Eduardo Costa Girao
Summary: In the past decade, controlled assembly of clean-edged and defect-free graphene nanoribbons has been achieved through surface-assisted reactions using well-defined molecular precursors. Recently, the successful realization of a bisanthene-like quantum dot with pairs of pentagon-heptagon defects has been accomplished. By studying the electronic properties of systems based on the concatenation of SW-bisanthene motifs, it has been shown that nanoribbons with SW-defects maintain their semiconducting character. Notably, frontier levels exhibit behaviors that affect the carrier mobilities of both electrons and holes. Additionally, the electronic transport properties of nanojunctions composed of graphene nanoribbons with a localized distribution of SW-defects compatible with the geometry of the corresponding bisanthene-like blocks have been investigated, and it has been found that the transmission spectrum is sensitive to the position and concentration of SW-defects.
Article
Chemistry, Multidisciplinary
Wenhao Zheng, Nicolas F. Zorn, Mischa Bonn, Jana Zaumseil, Hai Wang
Summary: This study investigated the microscopic and temperature-dependent charge transport properties of pristine and functionalized carbon nanotubes using ultrafast spectroscopy. The results showed that functionalization increased charge carrier scattering, leading to a decrease in intra-nanotube carrier mobility. Electrical measurements further distinguished the contributions of different factors to the overall charge transport properties.
Article
Chemistry, Multidisciplinary
Deyang Yu, Ruiqi Ku, Yangyang Hu, Yadong Wei, Cuancuan Zhu, Zhongli Liu, Guiling Zhang, Weiqi Li, Jianqun Yang, Xingji Li
Summary: In this study, the structure and electronic properties of puckered GeS nanotubes were investigated using first-principles density functional theory calculation. The results show that the GeS nanotubes, both armchair and zigzag, are semiconductor materials with an adjustable band gap. The band gap increases with the tube diameter and strain can induce interesting variations in the band gap. Furthermore, the elastic properties of the stable armchair GeS nanotubes were studied and their Young's modulus was calculated.
Article
Chemistry, Multidisciplinary
Zhi Long, Yajun Wang, Xiaoling Sun, Yitong Li, Zhiwei Zeng, Lin Zhang, Hongyi Chen
Summary: By doping S and Te, the electronic band structure of the second phase is adjusted, resulting in high carrier mobility and power factor in Cu2Se-based composite materials. The dispersed second-phase Cu2Se0.88S0.06Te0.06, dislocations, and nanograins were observed, leading to a substantial reduction in the thermal conductivity. High figure of merit (zT) values of 2.04 (by Dulong-Petit heat capacity) and 2.34 (by Differential Scanning Calorimetry (DSC) measured heat capacity) were achieved at 850 K, which are 65% higher than that of Cu2Se in this work and comparable to the recently reported p-type Cu2Se with outstanding performance.
ADVANCED MATERIALS
(2023)
Article
Thermodynamics
Yikai Li, Chenghan Sun, Zhongjie Shi, Yongli Gao, Lu Zhang, Haiyan Chen, Manlin Wang
Summary: This study investigates the effect of ambient density on spray two-stage auto-ignition characteristics under cold-start condition using both optical and numerical methods. The results show that high-temperature ignition is more sensitive to ambient density than low-temperature ignition, due to the increased suppression of high-temperature chemistry at higher ambient density. Additionally, the study finds that ambient density has little effect on the ignition site in the mixture fraction space. Kinetic analysis reveals that as ambient density decreases, the concentration of O-2 decreases, leading to reduced reaction rates of both low-temperature and high-temperature reactions and increased ignition delay. When the ignition delay becomes too long due to continuing diffusion after the end of injection, the spray misfire occurs.
COMBUSTION SCIENCE AND TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Jia Liu, Shitan Wang, Baopeng Yang, Haipeng Xie, Han Huang, Dongmei Niu, Yongli Gao
Summary: The protective effect of 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA) passivation layer on the environmental stability of black phosphorus (BP) was studied. It was found that NTCDA can improve the environmental stability of BP and slow down the surface oxidation and degradation.
RESULTS IN PHYSICS
(2022)
Article
Engineering, Biomedical
Jing Wang, He Qiu, Yang Xu, Yongli Gao, Peijie Tan, Rui Zhao, Zhanhong Liu, Yajun Tang, Xiangdong Zhu, Chongyun Bao, Hang Wang, Hai Lin, Xingdong Zhang
Summary: In this study, a skin damage animal model was prepared to investigate the biological effect of recombinant humanized type III collagen (rhCol III) on skin repair. The results indicated that rhCol III could alleviate skin photoaging and have an influence on cells, extracellular matrix, and small biological molecules.
BIOACTIVE MATERIALS
(2022)
Article
Energy & Fuels
Junhui Ran, Hao Wang, Wen Deng, Haipeng Xie, Yongli Gao, Yongbo Yuan, Yingguo Yang, Zhijun Ning, Bin Yang
Summary: This study presents a feasible approach to improve the stability of perovskite solar cells by introducing ionic liquid BAAc. Solar cells based on BAAc-containing tri-cation perovskites achieve a high efficiency of over 20%. After aging and storage tests, BAAc-treated devices show better stability.
Article
Chemistry, Physical
Junjie Jiang, Dingbang Yang, Yongsong Wang, Xiao Guo, Madoune Yassine, Wenqiang Huang, Tao Xu, Shanshan Wang, Han Huang, Fangping Ouyang, Yongli Gao
Summary: The effect of precursor concentrations in chemical vapor deposition on the orientation of MoO2 nanoflakes with respect to the substrate surface is investigated. Various characterization techniques are used to determine the crystal orientations of the nanoflakes and their epitaxial relationship with the substrate. Tentative atomic epitaxial models are proposed to explain the orientation and alignment. The study also demonstrates the utility of angle-resolved polarized Raman spectroscopy for quick and nondestructive identification of the crystallographic orientations of nanoflakes.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Zhiqiang Shi, Shuyue Wu, Siyuan Lin, Jia Sun, Han Huang, Deming Kong, Yongli Gao, Conghua Zhou
Summary: In this study, nickel electroplating is used to modify the transparent conductor in order to solve the corrosion problem caused by lead halide hybrid perovskite in perovskite solar cells. The results show that nickel electroplating improves the conductance, corrosion resistance, and oxidization resistance of the transparent conductor. SnO2 quantum dots and ITO sputtering are also applied to further improve the film conductance. The perovskite solar cells fabricated on the modified transparent conductors achieve a power conversion efficiency of 18.37%. The nickel-treated transparent conductors ensure efficient charge-extraction process and retard charge recombination. The storage-stability of the devices is also good, with 80% of initial performance reserved after 432 hours of storage in dark.
APPLIED SURFACE SCIENCE
(2023)
Article
Physics, Applied
Qing Rong, De'en Guo, Jiao Ma, Siyuan Lin, Han Huang, Deming Kong, Yongli Gao, Conghua Zhou
Summary: Crystallization of perovskite in carbon-electrode based, low-temperature, mesoscopic perovskite solar cells is studied. The thickness of carbon-electrode or the volume of perovskite precursor is adjusted to control the crystallization process. Uniform crystallization improves charge transfer and power conversion efficiency.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Yanfei Meng, Dongsheng Zhang, Yingzi Song, Xinyi Yang, Yongli Gao, Jun Ma, Zunfu Hu, Xiuwen Zheng
Summary: Atomically dispersed Fe-x cluster nanocatalysts with dual catalytic activity were successfully designed and synthesized. The Fe-2-N-C catalyst showed higher activity compared to Fe-1-N-C due to the well-controlled adsorption energies of Fe-N sites. The loaded tamoxifen and high photothermal conversion ability further enhanced the catalytic activity for synergistic antitumor effects.
Article
Environmental Sciences
Anfuding Gulishengmu, Guang Yang, Lijun Tian, Yue Pan, Zhou Huang, Xingang Xu, Yongli Gao, Yi Li
Summary: This study assessed the water resource carrying capacity in Shihezi, Xinjiang, China using various methods and found that the city's water resource carrying capacity is increasing overall. However, the carrying capacity index of the water resource subsystem has significantly decreased. The most significant obstacles include irrigation coverage rate, proportion of agricultural water, water consumption per unit of GDP, water production modulus, water resource development and utilization ratio, water supply modulus, and proportion of ecological water.
Article
Multidisciplinary Sciences
Baoxing Liu, Haipeng Xie, Yuan Zhao, Dongmei Niu, Yongli Gao
Summary: The MoO3 buffer layer plays an important role in maintaining the electronic structure between Co and black phosphorus, preventing lattice destruction and maintaining symmetry, as well as facilitating interfacial charge transfer. Co deposited on the MoO3/BP film exhibits island growth mode, indicating the significance of the MoO3 buffer layer for high-performance Co/BP-based spintronic devices design.
Article
Crystallography
Siwen You, Xiao Guo, Junjie Jiang, Dingbang Yang, Mingjun Li, Fangping Ouyang, Haipeng Xie, Han Huang, Yongli Gao
Summary: Van der Waals (vdW) epitaxial growth was used to prepare vdW PbI2/CrOCl heterostructures by in situ thermally depositing PbI2 onto exfoliated thin-layered CrOCl nanoflakes in high vacuum. The structural properties and phonon behaviors of the heterostructures were investigated using optical microscopy, atomic force microscopy, X-ray diffraction, and temperature-dependent Raman spectroscopy. The morphology of PbI2 films on the CrOCl substrate varied with the substrate temperature, changing from hemispherical granules to 2D nanoflakes with flat top surfaces. An anomalous blueshift of the A(g)(1) and A(u)(2) mode in the PbI2/CrOCl heterostructure with increasing temperature was observed for the first time. The results provide a new material platform for vdW heterostructures and a potential method for optimizing heterostructure growth behaviors.
Article
Genetics & Heredity
Minglan Guo, Yongli Gao, Hui Huang
Summary: In this study, the complete mitochondrial genome of the striped large-eye bream, Gnathodentex aureolineatus, was obtained using a long PCR approach and Sanger sequencing. The genome was 16,940 bp in length and consisted of 37 genes, including protein-coding genes, ribosomal RNA genes, and transfer RNA genes. Phylogenetic analysis revealed that the genus Gnathodentex is closely related to Monotaxis within the family Lethrinidae. These findings provide valuable information for the taxonomy, conservation, and phylogeny of Lethrinidae.
MITOCHONDRIAL DNA PART B-RESOURCES
(2023)
Article
Environmental Sciences
Maolin Ran, Hao Tian, Guang Yang, Xiaolong Li, Lijun Tian, Chunxian Kong, Bing Liu, Pengfei Li, Lianqing Xue, Fadong Li, Yi Li, Yongli Gao
Summary: This study utilized the Bayesian isotope mixing model to investigate the water sources and competition between two typical riparian plants along the Manas River in Xinjiang, Northwest China. The findings showed that the climate in the study area is dry and strongly evaporative, and the interconversion between surface water and groundwater mainly occurs in the upper reaches of the river. The water uptake pattern for riparian plants varies depending on the ecological water conveyance conditions, with long-term ecological water conveyance reducing water competition among plants.
Article
Chemistry, Physical
Siyuan Lin, Shuyue Wu, De'en Guo, Han Huang, Xuefan Zhou, Dou Zhang, Kechao Zhou, Wenhao Zhang, Yue Hu, Yongli Gao, Conghua Zhou
Summary: Blending polyacrylic acid with organic salt can regulate the crystallization process and slow down the reaction rate between organic salt and PbI2, improving the crystallization of perovskite. The addition of polyacrylic acid increases the crystallite size and grain size of perovskite. By reducing trap density and charge recombination, the charge carrier lifetime in perovskite film and devices is prolonged, leading to an increase in power conversion efficiency of the device.
Article
Environmental Sciences
Xingang Xu, Hao Tian, Guang Yang, Xiaolong Li, Xinlin He, Yi Li, Yongli Gao, Fadong Li, Pengfei Li, Bing Liu, Lianqing Xue
Summary: This study proposes a scenario-based framework for assessing water resources in the production, living, and ecological spaces on the northern slopes of the Tianshan Mountains. It integrates land use simulation, socio-economic pathways, and regression equations to analyze the spatial and temporal variability of these resources. The results show that land use is dominated by ecological land and water resources are mainly used for production, with an expected increase in water use in the future.
FRONTIERS IN ENVIRONMENTAL SCIENCE
(2023)
