Article
Engineering, Electrical & Electronic
Puneet Kaur, Atul Khanna
Summary: Alkaline earth and zinc vanadate samples prepared by solid state reaction method exhibit distinct crystal structures, good electrical properties, and intense photoluminescence, which are significant for the development of novel luminescent materials.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Multidisciplinary Sciences
Kimberley K. Mayfield, Anton Eisenhauer, Danielle P. Santiago Ramos, John A. Higgins, Tristan J. Horner, Maureen Auro, Tomas Magna, Nils Moosdorf, Matthew A. Charette, Meagan Eagle Gonneea, Carolyn E. Brady, Nemanja Komar, Bernhard Peucker-Ehrenbrink, Adina Paytan
Summary: Groundwater-derived solute fluxes have traditionally been considered less important than riverine fluxes in marine isotope budgets, however, this study shows that they play a significant role in mediating the magnitude and isotopic composition of terrestrially derived solute fluxes to the ocean. The isotopic compositions of groundwater-derived solutes differ from global riverine averages, a factor that should be prioritized in Earth-system models.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Jingjing Wu, Tianru Han, Xin Tang
Summary: The electronic structure and properties of pyrochlore Y2Ru2O7 and Y1-xMxRu2O7-delta were investigated, revealing that M-Y-V-O complexes can reduce the band gap, leading to high electrical conductivity and electrocatalytic activity.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Song Li, ZhenZhen Zhang, Jilin Zhang, Jiayu Wu, Zhongxian Qiu, Mikhail G. Brik, Shixun Lian
Summary: This study focuses on the relationship between luminescence performance and spatial structure and symmetry of Mn2+ doping site in ABP(2)O(7):Mn2+ (A = Ba/Sr; B = Mg/Zn) phosphors. It proposes the concept of isolated coordination polyhedral confinement to clarify the luminescence performance of Mn2+ in the fivefold coordination configuration with different geometries, which has great theoretical research significance for designing inorganic phosphors.
INORGANIC CHEMISTRY
(2023)
Article
Engineering, Electrical & Electronic
In Sun Cho
Summary: A series of divalent metal orthophosphate compounds were synthesized and their densification behavior, optical properties, and dielectric properties were investigated. The orthophosphate ceramics exhibited low dielectric constants and high-quality factor values, and the differences in their dielectric properties could be explained by chemical bonding.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Wen-Guang Li, Yan-Jun Lu, Rui-Bing Luo, Zhuo Mu, Wen-Ting Liu, Zheng-Tang Liu, Qi-Jun Liu
Summary: This study investigates the structure, electronic, and optical properties of the MXN2 system (M = Be, Mg, Ca, Sr, Ba; X = C, Si) through first-principles calculations. The evaluated criteria suggest that CaSiN2, SrSiN2, and BaSiN2 are promising p-type transparent conductive materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Ceramics
Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, Tsuyoshi Miyazaki
Summary: Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-scale structures of complex materials, its reliable and accurate application to multi-component glass systems faces challenges due to limited force fields (FFs) and the complexity of chemical environments. This study demonstrates the feasibility of efficient and accurate large-scale density functional theory (DFT) calculations for multi-component glass systems. The evaluation of classical FFs based on the results of large-scale DFT calculations reveals low accuracy for non-bridging oxygen atoms, and differences in Si-O-Si angle distribution and electronic structure for X = Mg.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2024)
Article
Biochemistry & Molecular Biology
Li-Zhi Liu, Xian-Sheng Yu, Shao-Xia Wang, Li-Li Zhang, Xu-Cai Zhao, Bo-Cheng Lei, Hong-Mei Yin, Yi-Neng Huang
Summary: The energy band structure, density of states, and optical properties of monolayers of MoS2 doped with alkaline earth metals were studied based on first principles. The doping of alkaline earth metals in MoS2 resulted in lattice distortions, effectively suppressing the recombination of photogenerated hole-electron pairs. Additionally, the introduction of dopants reduced the band gap and increased the static dielectric constant and polarizability of the systems. The doped systems exhibited a red-shifted absorption spectrum and demonstrated potential as photo-catalysts for water splitting.
Article
Physics, Applied
Jiefeng Ye, Wen-Ti Guo, Ningjing Yang, Jian-Min Zhang
Summary: This work identifies X3MnN3 (X = Ca, Sr, Ba) as a frustrated lattice with dispersionless flatbands and fully localized states, which serves as an exciting platform for exploring many-body physics. First-principles calculations reveal that all three materials in ferromagnetic and antiferromagnetic states exhibit flatbands with band touching and bandwidths less than 0.2 eV. It is found that the flatband is tuned to the Fermi level in the ferromagnetic state and the two-dimensional dice model is hidden in X3MnN3, with compact localized states generated by destructive interferences and stacking of the dice models along the c-axis.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Xuemei Zhang, Michael Y. Toriyama, James P. Male, Zhenzhen Feng, Shuping Guo, Tiantian Jia, Zhuoyang Ti, G. Jeffrey Snyder, Yongsheng Zhang
Summary: Embedding isoelectronic and isostructural XTe (X = Ca, Sr, Ba) compounds in Na-doped PbTe can significantly enhance thermoelectric performance through interface engineering and phonon scattering. The formation energies of charged intrinsic and extrinsic defects are investigated in a PbTe/PbXTe/XTe pseudo-interface, with low energy defects playing a crucial role in increasing Na concentration at the solid solution interface. Understanding these lowest energy defects paves the way for designing promising thermoelectric materials with interface phases.
MATERIALS TODAY PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Yuri Zhuravlev, Victor Atuchin
Summary: This study utilized density functional theory and van der Waals interaction methods to investigate the effects of interactions between structural elements of fluorocarbonates on their elastic and vibrational properties. It also explored the relationship between the elastic properties and the nature of the chemical bond, calculated elastic constants and band structures, and examined normal long-wavelength oscillation modes and their spectra of infrared absorption and Raman scattering.
Article
Chemistry, Physical
B. Bondzior, T. H. Q. Vu, D. Stefanska, M. J. Winiarski, P. J. Deren
Summary: Four tungstate double-perovskite materials were synthesized using co-precipitation method, exhibiting blue emission under UV excitation. The energy levels of different centers can be altered by substitutions at the A and B sites, influencing the luminescent properties. This ability to control emission wavelength and thermal stability is important for designing novel luminescent thermometers.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Seito Kawai, Mai Higuchi, Miru Yoshida-Hirahara, Hitoshi Ogihara, Hideki Kurokawa
Summary: A general and simple approach was developed for the synthesis of nanosized titanium-based perovskites (MTiO3). By dissolving a water-soluble Ti complex and the acetate of the relevant A-site metal in water and drying, a solid precipitate was obtained. The low-temperature calcination of the precipitate resulted in MTiO3 (M = Ba, Sr, Ca, Zn, and Mg) with high specific surface areas as previously reported.
Article
Chemistry, Multidisciplinary
Santiago Gonzalez-Suarez, Soraya Paz-Montelongo, Daniel Niebla-Canelo, Samuel Alejandro-Vega, Dailos Gonzalez-Weller, Carmen Rubio-Armendariz, Arturo Hardisson, Angel J. Gutierrez-Fernandez
Summary: Baby food from jars is an important source of essential elements but could also contain toxic elements. This study analyzed various baby food samples and found that mixed jars had the highest concentrations of sodium, calcium, zinc, and iron, while vegetable jars had high levels of aluminum. Daily intake of mixed jars may pose a risk to infants due to high manganese intake.
APPLIED SCIENCES-BASEL
(2022)
Article
Materials Science, Ceramics
Weichao Lou, Kaixin Song, Fayaz Hussain, Amir Khesro, Jianwei Zhao, Hadi Barzegar Bafrooei, Tao Zhou, Bing Liu, Minmin Mao, Kuiwen Xu, Ehsan Taheri-nassaj, Di Zhou, Shaojin Luo, Shikuan Sun, Huixing Lin, Dawei Wang
Summary: This study investigated the effects of divalent ions on the phase structure, microstructure, and microwave dielectric properties of cordierite ceramics. The results showed that Mg1.8Ni0.2Al4Si5O18 exhibited the optimal microwave dielectric properties and was successfully used as a substrate for a 5G-Sub 6GHz patch antenna in millimeter-wave communication technology.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Ran Zhou, Hanpu Liang, Yifeng Duan, Su-Huai Wei
Summary: This paper proposes a novel mechanism for enhancing anharmonicity by forming a low-symmetry off-center ground state in two-dimensional chalcogenides. The in-plane rotational phonon mode introduces stronger anharmonicity in the distorted phase. The stability of different phases is determined by the ionicity and ionic size, and the anharmonicity can be tuned by controlling the strain-induced phase transition.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Fang Lv, Hanpu Liang, Yifeng Duan
Summary: Through nonadiabatic molecular dynamics simulations, we discovered the convergence of electron-hole recombination time as a limiting factor for light absorption improvement in two-dimensional haeckelite (8|4) GaN-ZnO when its thickness exceeds a critical value. This convergence arises from the competition between nonadiabatic coupling and quantum decoherence, which is influenced by the peculiar in-plane A' and A'' phonon modes. Our study provides valuable insights into improving the understanding of optical properties in two-dimensional polar semiconductors.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Lixiang Rao, Gang Tang, Jiawang Hong
Summary: This study systematically investigates the mechanical and electronic properties of ScXI (X = S, Se) monolayers and their heterostructures using first-principles calculations. The results verify the experimental speculation that bulk ScSI is exfoliable and ScXI (X = S, Se) monolayers are stable. The ScXI monolayers have a comparable Young's modulus to phosphorene but lower stiffness than graphene, MoS2, and h-BN. The band gap and band edge of ScXI (X = S, Se) monolayers can be effectively regulated by strain, and they can form both type II vertical heterostructure and type I lateral heterostructure. The excellent ductility, strain-tuned electronic properties, and heterostructure design make ScXI (X = S, Se) monolayers promising candidates for flexible electronic devices.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Physics, Applied
Ran Zhou, Hanpu Liang, Yifeng Duan
Summary: The peculiar A1u phonon mode introduces anharmonicity into the phases of 2D group-IB chalcogenides. The temperature-hardened A1u mode stabilizes the s(I) phase and reduces thermal conductivity, while the strain-softened A1u mode drives the s(II)-to-s(I) phase transition and enhances thermal conductivity. Our work establishes the relationships between anharmonicity, band structure, and Poisson's ratio, and provides useful guidance for understanding the anharmonic effect.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Qi Ren, Yingzhuo Lun, Yongheng Li, Ziyan Gao, Jianming Deng, Xueyun Wang, Gang Tang, Jiawang Hong
Summary: In this paper, a simple deformability factor consisting of only elastic constants was proposed for high-throughput screening of possible deformable inorganic semiconductors. Through data mining, 99 types of layered materials with high deformability factors were screened out from more than 40,000 materials. The results indicated that the heavy metal halide family generally possesses a high deformability factor. The deformability of the selected material PbI2 was further experimentally verified. This simple factor could be used to rapidly predict the deformability of layered materials and screen candidate inorganic materials for next-generation deformable and flexible electronic devices.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Ceramics
Xueqian Yang, Jing Sun, Gongtian Chen, Hongcai Yu, Xiangping Zhang, Gang Tang, Wang Zhou, Yingguo Yang, Chao Ma, Jiawang Hong, Bin Yang
Summary: This study presents a method for improving the piezoelectric response of AlN films by doping with Ta. The results show that Ta-doping significantly enhances the piezoelectricity of AlN, which is attributed to the better alignment of spontaneous polarization resulting from the reduction in point defects and crystalline disorder.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Yucui Shi, Gang Tang, Shaohong You, Pingping Jiang
Summary: This study constructed the L. hexandra constructed wetland-microbial fuel cell (CW-MFC) system to treat Cr (VI) wastewater and determined the effects of different dissolved oxygen (DO) concentrations on power generation, pollutant removal, and Cr (VI) reduction. Cathode aeration promoted the voltage output and pollutant removal of the system, and increased DO concentration improved the absorption of heavy metal Cr by the substrate and L. hexandra, promoting the transformation from Cr (VI) to Cr (III). The research results can provide a reference for the subsequent CW-MFC treatment of actual Cr-containing wastewater.
APPLIED SCIENCES-BASEL
(2023)
Article
Physics, Applied
Yuanyuan Cui, Shuqi Li, Xiangping Zhang, Tingjun Wang, Xinyu Cao, Shaohua Yan, Xiao Zhang, Hechang Lei, Gang Tang, Jiawang Hong, Xueyun Wang
Summary: The directional dependence of Young's modulus of two-dimensional niobium oxide diiodide (NbOI2) thin flakes was determined using atomic force microscopy-based nanoindentation technique. The Young's moduli along the c-axis and a-axis were found to be 97.27 +/- 62.12 GPa and 51.516 +/- 8.21 GPa, respectively. The anisotropic ratio of up to 1.89 is the highest reported so far in two-dimensional materials.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Wenjing Lv, Jianming Deng, Donghai Wu, Bingling He, Gang Tang, Dongwei Ma, Yu Jia, Peng Lv
Summary: This study explores the ultrahigh-density (UHD) double-atom catalysts (DACs) for nitrate electroreduction to ammonia production. The low-density (LD) Mn2N6 and Fe2N6 DACs with high activity are screened, and an appropriate activity descriptor is established for the LD-DAC system. The Mn2N6 and Fe2N6 UHD-DACs with dynamic, thermal, thermodynamic, and electrochemical stabilities are identified at the peak of activity volcano, demonstrating excellent performance.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Condensed Matter
Chunbao Feng, Changhe Wu, Xin Luo, Tao Hu, Fanchuan Chen, Shichang Li, Shengnan Duan, Wenjie Hou, Dengfeng Li, Gang Tang, Gang Zhang
Summary: In this study, the electronic, optical, and mechanical properties of antiperovskite X3NP (X2+ = Ca, Mg) under compression were investigated using first-principles calculations. The results showed that Ca3NP has higher compressibility and its properties are more sensitive to pressure, leading to significant improvements in optical absorption and theoretical conversion efficiency. The mechanical properties of X3NP were also enhanced by compression, inducing a transition from brittleness to ductility.
JOURNAL OF SEMICONDUCTORS
(2023)
Article
Chemistry, Multidisciplinary
Hongxia Zhong, Zhengyu Xu, Chunbao Feng, Xiaoying Wan, Jiahui Li, Hai Wang, Gang Tang
Summary: The integration of halide perovskites with antiperovskite oxide van der Waals heterostructures (vdWHs) has been explored for the first time using first-principles methods. The Rb2CdCl4/Ba4OSb2 vdWHs show negative binding energies and possess a rare type-III band alignment with a broken gap, making them highly promising for tunnel field-effect transistor (TFET) applications. The electronic properties of the vdWHs can be further tuned by strain or an external electric field, allowing for potential applications in TFETs.
Article
Physics, Multidisciplinary
Zhao Gang, Liang Han-Pu, Duan Yi-Feng
Summary: In this study, the dynamic and thermal dynamic stability of porous buckled AlN and X-AlN (X = C, Si, TC) structural systems were verified by calculating phonon spectra and first-principles molecular dynamic simulations. The physical mechanism of anomalous thermal conductivity in the X-AlN system was revealed by modulating biaxial tensile strain. This work provides new insights for designing promising novel two-dimensional semiconductors.
ACTA PHYSICA SINICA
(2023)
Article
Materials Science, Multidisciplinary
Qi Ren, Yongheng Li, Yingzhuo Lun, Gang Tang, Jiawang Hong
Summary: LaWN3 nitride perovskite with polar symmetry has been synthesized and exhibits a large piezoelectric response. However, the thermal transport properties of LaWN3 have not been explored. In this study, the lattice thermal conductivity and phonon properties of LaWN3 are investigated using first-principles calculations. The results show that LaWN3 has comparable thermal conductivity to some typical ferroelectric oxide perovskites and that the coupling effect between phonons and the four-phonon scattering play important roles.
Article
Materials Science, Multidisciplinary
Fang Lv, Hanpu Liang, Yifeng Duan
Summary: Inspired by the synthesis of carbon biphenylene, we identified the stability of Cx(BN)1-x biphenylene and observed its peculiar funnel-shaped band structure, which greatly improves the thermoelectric performance. The similar behaviors are absent in C4BN biphenylene due to the localization of pi bonds, but it exhibits stronger anharmonicity and lower lattice thermal conductivity. This work provides insights for designing promising two-dimensional thermoelectric materials.
Article
Chemistry, Multidisciplinary
H. M. Dong, P. P. Fu, Y. F. Duan, K. Chang
Summary: In this study, we explore non-trivial spin textures and nanoscale magnetic skyrmions and skyrmioniums in two-dimensional Janus magnets, such as MnSTe and MnSeTe. Using the micromagnetism approach and Landau-Lifshitz-Gilbert equation, we find that these Janus magnetic structures can host stable Neel nano-skyrmions with sub-10 nm diameters and skyrmioniums with zero topological charge. The size and topological charge of the skyrmions can be controlled by external magnetic fields.
