Article
Chemistry, Physical
Duy Khanh Nguyen, J. Guerrero-Sanchez, Tuan V. Vu, R. Ponce-Perez, D. M. Hoat
Summary: In this study, the structural, electronic, and magnetic properties of WSO monolayer were investigated using first-principles calculations. It was found that defects can regulate the electronic and magnetic properties of the defective systems. In addition, an effective method was introduced to engineer the properties of WSO monolayer by creating intrinsic defects.
SURFACES AND INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Huynh Anh Huy, Duy Khanh Nguyen, R. Ponce-Perez, J. Guerrero-Sanchez, D. M. Hoat
Summary: In this work, the structural, electronic, and magnetic properties of SnC monolayer doped with 3d transition metals (TMs) are investigated by means of first-principles calculations. Results indicate that the TMs-doped SnC monolayer exhibits rich electronic structures including magnetic semiconductor and half-metallic properties, which can be used to generate pure spin current. The study suggests that TMs-doped SnC monolayer is a potential candidate for spintronic applications.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Ying Zhao, Yiqing Chen, Pengfei Ou, Jun Song
Summary: This study investigates the role of grain boundaries in polycrystalline MoS2 in the electrocatalytic performance of CO2RR. The introduction of grain boundaries with vacancies is shown to lower the reaction energy and break the scaling relations between reaction intermediates, leading to improved catalytic efficiencies.
Article
Energy & Fuels
Rutuparna Samal, Pratap Mane, Brahmananda Chakraborty, Dattatray Late, Chandra Sekhar Rout
Summary: This study presents an efficient and low-cost bifunctional catalyst for water dissociation and supercapacitor electrode, offering a promising solution for a sustainable and greener future. By employing transition metal doping and defect engineering, efficient active sites were cultivated, resulting in a high stability and energy density device.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Nanoscience & Nanotechnology
I Castillo, T. Sohier, M. Paillet, D. Cakiroglu, C. Consejo, C. Wen, F. Wasem Klein, M-Q Zhao, A. Ouerghi, S. Contreras, A. T. Charlie Johnson, M. J. Verstraete, B. Jouault, S. Nanot
Summary: We performed transport measurements in monolayer MoS2 devices close to the bottom of the conduction band edge. The measured effective mobility is one of the highest among CVD-grown MoS2 monolayer devices. The electronic transport in the insulating regime is dominated by thermally activated transport at high temperature and Efros-Schklovkii variable range hopping at lower temperatures.
Article
Chemistry, Physical
Ruifang Xue, Rong Han, Xiang Lin, Ping Wu
Summary: In this paper, the structural, electronic, and magnetic properties of 3d transition metal doped InS nanolayers with and without strain were investigated using first-principles calculations. The results show that TM doping successfully introduced magnetism into InS, and the bandgap of InS changed under strain. It was also found that the magnetic semiconductor properties of doped systems were retained under the coexistence of dopants and strain. This work provides a foundation for the application of InS-based materials in 2D spintronic devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Xuejing Wang, Ryan Kaufmann, Andrew C. Jones, Renjie Chen, Towfiq Ahmed, Michael T. Pettes, Paul G. Kotula, Ismail Bilgin, Yongqiang Wang, Swastik Kar, Jinkyoung Yoo
Summary: Growing three-dimensional materials on two-dimensional van der Waals surface is effective for stacking transferrable membranes. Nucleation of hexagonal germanium grains within a continuous crystalline film is achieved by chemical vapor deposition on monolayer molybdenum disulfide substrates. The hexagonal Ge film shows higher reflectivity in the infrared spectral range compared to cubic Ge due to the narrower band gap and higher carrier concentration.
MATERIALS TODAY ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Madisen Holbrook, Yuxuan Chen, Hyunsue Kim, Lisa Frammolino, Mengke Liu, Chi-Ruei Pan, Mei-Yin Chou, Chengdong Zhang, Chih-Kang Shih
Summary: The ability to engineer lateral junctions at the nanoscale in atomically thin materials is crucial for future 2D device technology. This study demonstrates the synthesis of a nanoscale lateral junction in monolayer MoSe2 by intercalating Se, which creates a large built-in potential and modifies the band profile. The findings suggest that environmental proximity engineering provides a robust method for manipulating the band profile of 2D materials.
Article
Chemistry, Multidisciplinary
Madisen Holbrook, Yuxuan Chen, Hyunsue Kim, Lisa Frammolino, Mengke Liu, Chi-Ruei Pan, Mei-Yin Chou, Chengdong Zhang, Chih-Kang Shih
Summary: The ability to engineer atomically thin nanoscale lateral junctions is crucial for the development of two-dimensional device technology. In this research, a nanoscale lateral junction in monolayer MoSe2 was synthesized by intercalating Se at the interface of an hBN/Ru(0001) substrate. The resulting lateral junction exhibited a large built-in potential and a spatially resolved depletion region.
Article
Materials Science, Multidisciplinary
Yangfan Li, Tianxing Wang, Yipeng An, Xiao Dong
Summary: This study investigates the properties of monolayer black phosphorus, B-doped black phosphorus, and Si-doped black phosphorus under biaxial strain using first-principles calculations. The results show that the bandgap and absorption characteristics of these materials can be manipulated under different strains. These findings have important implications for the development of photoelectric devices and nanomaterials.
RESULTS IN PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Baoshan Tang, Yunshan Zhao, Changjie Zhou, Mingkun Zhang, Huili Zhu, Yida Li, Jin Feng Leong, Hao Shuai, Hao Gong, Weifeng Yang
Summary: The precise control of ion energy and dose allows for tuning surface defects of MoS2, with significant threshold voltage modulation observed in field-effect transistors based on monolayer MoS2 after Ga+ irradiation. First-principles calculations reveal that Ga impurities in monolayer MoS2 introduce defect states near the Fermi level, leading to a shallow acceptor level of 0.25 eV above the valence band maximum.
SCIENCE CHINA-MATERIALS
(2022)
Article
Chemistry, Physical
Zhe Li, Yan Zeng, Zhenwei Ou, Tianzhu Zhang, Rongguang Du, Ke Wu, Quanbing Guo, Wei Jiang, Yuhao Xu, Tao Li, Tai Min, Ti Wang, Hongxing Xu
Summary: This study reveals anomalous exciton kinetics induced by defects in hexagonal heterogeneous WS2, showing that the phenomena originate from the competition between radiative and defect-related non-radiative decays. A decay model with two defect-related channels is introduced to explain the mechanisms behind this phenomenon.
Article
Physics, Applied
Weiye He, Shihao Zhang, Yi Luo, Sake Wang
Summary: This study investigates the properties of 3d transition metal (TM) atoms-doped monolayer GaN using first-principles calculations. It is found that Ti, Cr, Fe, and Co substitutions result in spin-polarized semiconductor behavior, while Mn, Ni, and Zn doping induces a half-metallic state, and V doping yields metallic characteristics. These findings indicate the potential of GaN monolayers for spintronic applications.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2023)
Article
Chemistry, Physical
Pengxia Zhou, Ziheng Pan, Qian Gao, Qian Zou, Jieru Sun, Yinxin Li, You Qian, Shang Li, Chonggui Zhong, Lihua Qu, Zhengchao Dong
Summary: We investigated the properties of a transition metal-doped GaTeCl monolayer (M@GaTeCl) using first-principles calculations. Different transition metal elements were found to regulate the magnetic ground state and change the electronic structure and optical absorption. The magnetic ground states of V@GaTeCl, Cr@GaTeCl, Mn@GaTeCl, and Fe@GaTeCl were determined to be G-type antiferromagnetic, C-type antiferromagnetic, A-type antiferromagnetic, and C-type antiferromagnetic, respectively, while Co@GaTeCl was determined to be a metal with a ferromagnetic ground state. The absorption coefficient calculations showed anisotropic properties and enhanced visible light absorption in M@GaTeCl monolayers compared to pure GaTeCl due to their anisotropic structure and peculiar electronic structure. These findings demonstrate that M@GaTeCl can be a potential multifunctional material in spintronics and optics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Condensed Matter
Jixiang Wang, Liangzhi Kou, Yaru Ni, Xiaohui Hu
Summary: By introducing vacancy defects and biaxial strain, the BCN monolayer can be transformed from a nonmagnetic semiconductor to a half-metal/metal, with the magnetic properties efficiently modulated by regulating the spin polarization of the C/N/B 2p orbitals.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Hongjian Lu, Yiren Wang, Deqing Gan, Jie Wu, Xiaojun Wu
Summary: To ensure safe and economical backfill mining, understanding the mechanical response of the backfill-rock interaction is crucial. A numerical investigation was conducted to analyze the mechanical behavior of backfill-rock composite structure under triaxial compression, including deformation, failure patterns, strength characteristics, and acoustic emission evolution. The research results provide a basis for further understanding the stability of the backfill-rock composite structure.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2023)
Article
Nuclear Science & Technology
Yiren Wang, Fan Jia, Yong Jiang
Summary: Oxide-dispersion-strengthened nickel alloys with Hf additions are expected to have high temperature mechanical properties and durable helium resistance. First-principles density functional theory calculations were used to evaluate the energetic and charge density behaviors of helium in the alloy system. The presence of Y2Hf2O7 oxide in the nickel matrix can significantly reduce the formation of helium bubbles, with the helium atoms preferring to occupy the interfacial and octahedral sites of the oxide. The high diffusion barrier of helium in Y2Hf2O7 is attributed to the strong hybridization between interstitial helium and neighboring oxygen orbitals.
NUCLEAR ENGINEERING AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Stalin Joseph, Gurwinder Singh, Jang Mee Lee, Xiaojiang Yu, Mark BH. Breese, Sujanya Maria Ruban, Suresh Kumar Bhargava, Jiabao Yi, Ajayan Vinu
Summary: In this study, a hierarchical carbon structure embedded with micro-and meso-pores was successfully synthesized through a unique one-pot synthesis method. Soft drink was utilized as the carbon source, converting industrial waste into value-added products for energy systems. The optimized hierarchical structure exhibited a larger specific surface area and delivered promising functionalities in various applications such as batteries and CO2 capture.
Article
Engineering, Environmental
Rohan Bahadur, Gurwinder Singh, Mengyao Li, Dewei Chu, Jiabao Yi, Ajay Karakoti, Ajayan Vinu
Summary: In this study, BCN conjugated nanoporous carbons were synthesized through a unique approach of integrating the synthesis method of BCN and nanoporous carbon with chemical activation. The optimized sample showed excellent CO2 adsorption capacity and specific capacitance in a three-electrode supercapacitor system. This facile method has the potential to synthesize a variety of hybrid nanoporous carbon nanostructures for adsorption and energy storage applications.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Liangyu Li, Jiawei Tang, Zhengqin Liu, Yiren Wang, Yong Jiang, Gang Sha
Summary: The micro-alloying effects of Ni on the microstructure evolution and mechanical properties of an Al-Zn-Mg-Cu-Sc-Zr alloy were thoroughly investigated using electron/atom microscopic characterization and first-principles calculations. A trace addition of 0.2 wt% Ni can induce a new primary phase of Al3(Ni, Cu) and refine the grain size to 23 μm. It was found that Ni promotes the precipitation of the eta phase, improves its thermal stability, and enhances the GB binding by segregating to Al GBs. The Ni micro-alloyed Al-Zn-Mg-Cu-Sc-Zr alloys exhibit high strength and thermal stability with acceptable plasticity, even with a low Cu/Mg atomic ratio (approximately 0.22), compared to most 7055 Al alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Environmental Sciences
Xiaoxi Zhang, Jiawei Hu, Shuang Tian, Wenxing Zhou, Kaixuan Liu, Yiren Wang, Man Zhang, Yanying Huang
Summary: In this study, the nonadditive effects of mixed litter decomposition on soil biological and chemical properties in petroleum-contaminated soil were assessed. The results showed that monospecific litter treatments significantly increased the degradation rates of petroleum contaminants and the levels of available N and P. Synergistic effects were observed in the mixed addition of certain litters, enhancing the removal of petroleum components and stimulating enzymatic activities. However, the remediation effects of litter addition were weakened by other litter combinations. Overall, the study highlights the potential of appropriately mixed litters to enhance the efficiency of necrophytoremediation and provide new approaches for the remediation of petroleum-contaminated soil.
LAND DEGRADATION & DEVELOPMENT
(2023)
Article
Polymer Science
Jianing Zhou, Yiren Wang, Lianwei Li
Summary: This study investigates the influence of the physical adsorption of poly(benzyl acrylate) (PBA) onto anodic aluminum oxide nanopores (AAO) on the flow-driven translocation of polystyrene (PS) using a model system. The results show that the translocation of PS chains in low flow rate is purely diffusive, while in high flow rate it is based on molecular deformation. Additionally, the study demonstrates a novel strategy for regulating the cut-off performance of (bio)macromolecules through nanopores via partially reversible interfacial physical adsorption.
Article
Engineering, Chemical
Yiren Wang, John-Timothy Anyanwu, Zhun Hu, Ralph T. Yang
Summary: The boron-doped SBA-15 with increased surface hydroxyl groups was prepared by incorporating boron into the SBA-15 framework and removing it by acid treatment. It was found that the removal of boron resulted in the formation of silanol nests with four silanol groups in each nest. Compared with air calcination, acid-treated boron-doped SBA-15 exhibited higher silanol density and amine loading after amine grafting. This study demonstrated the potential of using silanol nests to enhance CO2 adsorption capacity for direct air capture.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Multidisciplinary Sciences
Arpan De, Hashem Mohammad, Yiren Wang, Rajkumar Kubendran, Arindam K. Das, M. P. Anantram
Summary: DNA is a promising building block for next-generation ultra-high density storage devices, but currently hindered by limitations such as expensive and complex fabrication processes and time-consuming read-write operations. In this article, a DNA crossbar array architecture for an electrically readable read-only memory (DNA-ROM) is proposed. The impact of array size and interconnect resistance on the bit error rate of a DNA-ROM array is studied through extensive Monte Carlo simulations. The results demonstrate the technical viability of DNA crossbar arrays as low power, high-density storage devices.
SCIENTIFIC REPORTS
(2023)
Article
Materials Science, Multidisciplinary
Renfu Wang, Yonghua Duan, Mingjun Peng, Baipo Shu, Yiren Wang, Mengnie Li, Caiju Li, Shanju Zheng, Huarong Qi, Ruijiao Jia
Summary: Laminated metal composites consisting of Al and Zn were prepared using hot rolling and low temperature annealing, and the influence of the diffusion layer thickness at the interface on strengthening and toughening mechanism was studied. The results showed that the grain recrystallization and growth occurred with an increase in annealing temperature and time, leading to the formation of a diffusion layer at the interface. The yield and tensile strengths initially increased and then decreased with increasing annealing time and temperature. The tensile fracture morphology exhibited multiple deep dimples. In the rolling state, the micro-hardness value at the interface was intermediate between Al and Zn.
Article
Nanoscience & Nanotechnology
Md Shariful Islam, Thomas G. Molley, Tzong-tyng Hung, C. I. Sathish, Vina D. L. Putra, Gagan K. Jalandhra, Jake Ireland, Yancheng Li, Jiabao Yi, Jamie J. Kruzic, Kristopher A. Kilian
Summary: This article introduces a method to reversibly stiffen nanofibrous hydrogels through applied magnetic fields and demonstrates its application in cell culture. Nanofibrous matrices are beneficial for osteogenesis and myogenesis, providing potential stimuli-responsive materials for tissue engineering.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Applied
Yuxiang Gong, Shiyu He, Jianning Zhang, Yiren Wang, Yong Jiang
Summary: In this study, the nucleation of (O, X)-core (X = La, Ce, and Hf) nano-clusters in multi-element micro-alloyed nanostructured ferritic alloys (NFAs) was investigated using first-principles calculations. It was found that the (O-O) pair was the most basic core structure of all types of nano-clusters. Yttrium had the strongest affinity with the (O-O) pairs and played a crucial role in initiating the nucleation of nano-clusters. The availability of different micro-alloying solute species around the (O-O) pairs strongly influenced the nucleation and composition of nano-clusters in NFAs.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Yi Liu, Yuxiang Gong, Yiren Wang, Yong Jiang, Chunlei Shen, Xiaosong Zhou, Xinggui Long
Summary: The surface structures and relative stabilities of low-miller-index surfaces of & gamma;-TiH and & gamma;-TiH2 have been investigated as a direct function of environmental conditions. It was observed that the dominant surface termination of & gamma;-TiH changes with increasing p(H2), while & gamma;-TiH2 is stable only when p(H2) exceeds a certain threshold. The surface phase diagrams and surface energies of & gamma;-TiH and & gamma;-TiH2 were also determined.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Huajian Wu, Jianning Zhang, Yiren Wang, Jiacheng Shang, Yong Jiang
Summary: First-principle total energy calculations were conducted to study the atomic structures and relative stabilities of two low miller-index surfaces of pyrochlore Y2Zr2O7. Stoichiometric Y2Zr2O7 (110) and (100) surfaces were predicted with lowest formation energies of 1.20 and 1.47 J/m(2), respectively. Surface phase diagrams were constructed for T = 300 and 1400 K by evaluating non-stoichiometric Y2Zr2O7 surface energies as a function of environmental oxygen partial pressure (p(O2)) and temperature (T). The results reveal a strong correlation between structural stabilities and surface stoichiometry as the conditions of T and p(O2) vary.
Review
Engineering, Environmental
Yitong Cao, Ci Sathish, Xinwei Guan, Shaobin Wang, Thava Palanisami, Ajayan Vinu, Jiabao Yi
Summary: The widespread use of plastics has resulted in severe environmental pollution with microplastics. Magnetic materials and their nanostructures have emerged as promising materials for removing and degrading microplastics. This review critically examines the recent advances in microplastic removal and degradation using magnetic materials, comparing the efficiencies of different magnetic materials and providing strategies for optimizing their performance. The review also highlights the challenges and perspectives in the development of magnetic nanomaterials for microplastic remediation.
JOURNAL OF HAZARDOUS MATERIALS
(2024)
