Article
Chemistry, Physical
Hikaru Otaguro, Tomoki Takeno, Ryosuke Sugimoto, Saburo Hosokawa, Hirofumi Akamatsu, Takahisa Yamamoto, Kazuki Nakanishi, Katsuro Hayashi, George Hasegawa
Summary: The introduction of open mesoporosity into microparticles with a robust morphology provides a high active surface area and good thermal stability, which is advantageous for various high-temperature applications. This study demonstrates the topotactic synthesis of mesoporous SrFeO3-delta microparticles with monodispersibility and rhombic dodecahedral morphology. The synthetic conditions are systematically explored, revealing that hydrogarnet crystallization can occur at temperatures as low as 40°C. The mesoporous SrFeO3-delta microparticles exhibit enhanced catalytic performance for CO oxidation due to their mesoporosity and stimulated oxygen release capability.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Hao Tang, Ariel Rebekah Barr, Guoqing Wang, Paola Cappellaro, Ju Li
Summary: Spin qubits associated with color centers show promise for various quantum technologies, but their intrinsic properties need to be known precisely under external conditions such as temperature and strain. This research develops a first-principles method to determine the temperature dependence of color centers' properties and demonstrates its accuracy with the NV-center in diamond. This method can be applied to different color centers and is useful for designing high-precision quantum sensors.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Ye Su, Hao Wang, Li-Bin Shi, Yan-Zhou Wang, Qing Liu, Ping Qian
Summary: Halide perovskite, a special semiconductor, is expected to be used in solar cells and electronic devices. This study predicts the mobility of tetragonal halide perovskite and finds that the carrier mobility is determined by the polar optical phonon model. The investigation reveals that the mobility is limited by LO phonon associated with the fluctuations of divalent transition metal cations and halogen anions.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Bobo Zhang, Zhuo Xu, Chuang Ma, Haojin Li, Yucheng Liu, Lili Gao, Jing Zhang, Jiaxue You, Shengzhong (Frank) Liu
Summary: In this study, ion migration in perovskite X-ray detectors was addressed by enhancing chemical bonding strength, leading to improved stability and efficiency in the detectors.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Hai-Zheng Shi, Yue Jing, Wen-Hao Li, Ci Wang, Bao-Nan Jia, Jing Ren
Summary: In this paper, the influence of Sn doping on the electronic structure and photovoltaic properties of CsPbxSn1-xBr3 perovskites was studied using first-principles calculations. The results showed that Sn doping reduced the bandgap of CsPbxSn1-xBr3 and altered the properties of intrinsic defects. This provides a theoretical basis for the development of low-toxicity perovskite photovoltaic materials.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Electrochemistry
Muhammad Alief Irham, Fahdzi Muttaqien, Satria Zulkarnaen Bisri, Ferry Iskandar
Summary: Quantum capacitance (CQ) has emerged as a solution for improving supercapacitor performances. In this study, the importance of p-type defects in the h-FeS structure on capacitance enhancement was predicted. First-principle calculations showed that the Cr-doped h-FeS anode had significantly higher integrated quantum capacitance (Cint Q) compared to pristine h-FeS. The presence of stable charged states in the Cr-doped structure contributed to additional redox-related capacitance. However, the Cint Q saturation due to delocalized state appearances was observed with increasing dopant concentration, suggesting the need for a first-principles understanding of enhanced capacitance properties.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Multidisciplinary
Jin Zhang, Chen Yang, Yulong Liao, Shijie Li, Pengfei Yang, Yingxue Xi, Weiguo Liu, Dmitriy A. Golosov, Sergey M. Zavadski, Sergei N. Melnikov
Summary: The mechanism of forming p-type Li+ doped Cs2SnI6 was revealed through first-principles simulation in this study. The simulation results showed that Li+ entered the Cs2SnI6 lattice through interstitial doping, forming strong interaction with I- and resulting in the splitting of energy levels. Experimental results confirmed the transformation of Cs2SnI6 into a p-type semiconductor and the significant increase in carrier mobility through Li+ doping.
Article
Materials Science, Multidisciplinary
Subrata Das, M. D. I. Bhuyan, M. A. Basith
Summary: In this study, Gd2FeCrO6 (GFCO) double perovskite was synthesized and its structural and optical properties were investigated. The results suggest that the U-eff value should be limited within the range of 1-5 eV for accurate calculations. When U-eff is set at 3 eV, the theoretically calculated optical band gap closely matched the experimental value.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Multidisciplinary Sciences
Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain
Summary: The authors developed a computationally efficient method for calculating carrier scattering rates of semiconductors, which shows similar accuracy to state-of-the-art methods but at a much lower computational cost. This approach enables high-throughput computational workflows for accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Nanlin Xu, Yan Chen, Shanjun Chen, Weibin Zhang, Song Li, Ruijie Song, Jingyi Zhang
Summary: This study comprehensively investigates the properties of new perovskite hydrides XVH3 using density functional theory (DFT). The results show that XVH3 compounds have thermodynamic and mechanical stability, and they are brittle materials. The bonding type of these compounds is closer to ionic bonding, and they are insulators with ferromagnetic properties. Furthermore, these compounds exhibit high absorption rates in the ultraviolet region.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Astronomy & Astrophysics
Jin Hu
Summary: The Kubo formulae for first-order spin hydrodynamics, derived based on the method of nonequilibrium statistical operators, unveil the importance of new transport coefficients and spin effects in spin hydrodynamics. The nonequilibrium statistical operator method can effectively investigate quantum effects in fluids.
Article
Chemistry, Physical
Loi T. Nguyen, Matthieu Saubanere, Qiang Zhang, Robert J. Cava
Summary: High-purity polycrystalline Na0.5La0.5RuO3 was synthesized using a solid-state method, revealing it to be an orthorhombic perovskite with random La/Na mixing. While no magnetic ordering was observed down to 1.8 K, a glassy magnetic transition was indicated by a broad hump at 1.4 K in the heat capacity, attributed to the influence of the random distribution of Na and La on the perovskite A-sites. The data and analysis suggest that mixing cations with different charges and sizes on the A-site in this perovskite leads to magnetic frustration through a balance of local magnetic exchange interactions.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Daniel S. P. Tanner, Eric Bousquet, Pierre-Eymeric Janolin
Summary: A new method for calculating the electrostrictive properties of materials using density functional theory is proposed in this work. It demonstrates significant advantages of efficiency, robustness, and ease of use compared to current finite-field methodologies for electrostriction calculation. This allows for high throughput theoretical investigation into the electrostrictive properties and microscopic origins of giant electrostriction in materials.
Article
Physics, Applied
Weiqi Li, Xiaojuan Ma, Le Zhang, Quanyu Xu, Xiao Wu
Summary: The study on tetragonal Fe-N binary compound under extreme pressure reveals its stability and lower shear modulus and density, which could be beneficial for constructing a model of Earth's core.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Alexander Fabian, Michael Czerner, Christian Heiliger, Hugo Rossignol, Ming-Hung Wu, Martin Gradhand
Summary: This study focuses on the calculation of spin accumulation at the surface of a thin metallic layer and makes quantitative predictions for different materials. By comparing semiclassical and fully quantum mechanical methods, it is found that the two methods agree well in the limit of the relaxation time approximation, with deviations attributed to the complexity of Fermi surfaces. Results are compared with experimental values, showing good agreement in the trend across the considered elements.
Article
Physics, Multidisciplinary
Can Shao, Hantao Lu, Xiao Zhang, Chao Yu, Takami Tohyama, Ruifeng Lu
Summary: This research investigates the high-harmonic generation (HHG) of correlated systems under strong laser irradiation using the exact diagonalization method. The results show that systems close to the quantum critical point (QCP) are highly sensitive to the external field and exhibit more significant HHG at low frequencies. HHG is attributed to the additional optical-transition channels via excited states. This study highlights the potential of obtaining high-efficiency harmonics from materials approaching QCP.
PHYSICAL REVIEW LETTERS
(2022)
Review
Physics, Applied
Lili Xu, Gaoyu Liu, Hengyang Xiang, Run Wang, Qingsong Shan, Shichen Yuan, Bo Cai, Zhi Li, Weijin Li, Shengli Zhang, Haibo Zeng
Summary: This review mainly discusses the charge-carrier dynamics of perovskite light-emitting diodes (PeLEDs), including radiative and non-radiative recombination, as well as various strategies to improve device performance and the influence of interfacial carrier dynamics.
APPLIED PHYSICS REVIEWS
(2022)
Article
Chemistry, Physical
Jing Li, Xiangyu Guo, Xuemin Hu, Wei Wang, Yuanyuan Tai, Min Xie, Zhi Li, Shengli Zhang, Haibo Zeng
Summary: The interface engineering strategy proposed in this study utilizes the structural characteristics of perovskite and the mirror asymmetry of 2D Janus material to achieve multifunctionality in the CsPbBr3/Janus MoSSe heterostructure. By modulating the atomic terminal contacts, both type-I and type-II band alignment can be achieved simultaneously in this heterostructure. The interface dipole and its induced interface potential step play a crucial role in shifting the band alignment. The interface effect enables adjustable band gaps and band types, as well as improved light absorption in the visible and ultraviolet regions. Furthermore, gate voltage regulation can transition the band alignment from intrinsic type-II to type-I or type-III in the CsBr-T/SMoSe heterostructure. These findings expand the functionality of perovskite-based heterostructures and provide possibilities for high-efficiency multifunctional nanodevices.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Bo Cai, Yangzhi Ma, Bing Yang, Yi Liu, Junmin Xia, Xi Chen, Zhi Li, Ming-Gang Ju
Summary: Halide perovskites have excellent optoelectronic properties, but ion migration-induced device performance degradation is a major obstacle for their commercialization. This study proposes a general mechanism that explains the low barrier for ion migration in halide perovskites by linking it to the electronic density of states. Density functional theory simulations show that the low barrier is caused by a significant energy difference in band centers or a small number of density of states. Two strategies, halide double perovskites and B-site doping, are proposed to boost the barriers. This finding deepens the understanding of ion migration in halide perovskites and provides insights for the commercialization of halide perovskite optoelectronic devices.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Run Wang, Hengyang Xiang, Yan Li, Yihui Zhou, Qingsong Shan, Yuqin Su, Zhi Li, Yongjin Wang, Haibo Zeng
Summary: This study successfully developed the first monolithic tandem multicolor perovskite LED and white LED, solving issues such as solvent incompatibility, ion exchange, and energy transfer between different emission centers by utilizing an optimal intermediate connection layer. The multicolor LED achieved the best external quantum efficiency of 1.8% and the highest luminance of 4844 cd m(-2). The monolithic white LED reached a color gamut of 130%, offering a feasible strategy for developing wide-color gamut perovskite displays.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Optics
Miriding Mutailipu, Jian Han, Zhi Li, Fuming Li, Junjie Li, Fangfang Zhang, Xifa Long, Zhihua Yang, Shilie Pan
Summary: Researchers propose a full-wavelength phase-matching crystal that can avoid phase-mismatching throughout its entire optical transparency range. The anisotropic bonding strength in the energy dimension is confirmed to be the key to achieve this ability. They demonstrate a guanidinium tetrafluoroborate crystal that can be phase-matched over its entire optical transparency range, generating harmonic light as short as 193.2 nm. This work lays the foundation for finding a new class of crystals with full-wavelength phase-matching and provides a high-performance crystal for generating 266 nm light.
Article
Physics, Multidisciplinary
Kenji Tsutsui, Kazuya Shinjo, Shigetoshi Sota, Takami Tohyama
Summary: The photoexcitation of a Mott insulator weakens the intensity of both single- and two-magnon excitations on a square lattice. Numerical simulations show that new magnetic signals emerge well below the magnon energy, mainly created via excitonic states at the absorption edge. These exciton-assisted magnetic excitations may explain the low-energy spectral weight observed in a recent experiment on insulating YBa2Cu3O6.1.
COMMUNICATIONS PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Haotian Qiu, Fuming Li, Zhi Li, Zhihua Yang, Shilie Pan, Miriding Mutailipu
Summary: This article reports two new borate halides with moderate birefringence and small walk-off angle, which are caused by the nonparallel arrangement of clusters. This study is of great significance for understanding the properties of borates and improving their applications.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Yu Chu, Hongshan Wang, Tudi Abutukadi, Zhi Li, Miriding Mutailipu, Xin Su, Zhihua Yang, Junjie Li, Shilie Pan
Summary: An unprecedented wide bandgap Hg-based IR NLO material Zn2HgP2S8 (ZHPS) with diamond-like structure is rationally designed and fabricated by a tetrahedron re-organization strategy with the aid of structure and property predictions. ZHPS exhibits a wide bandgap of 3.37 eV, which is the largest one among the reported Hg-based chalcogenide IR NLO materials and first breaks the 3.0 eV bandgap wall in this system, resulting in a high laser-induced damage threshold (LIDT) of similar to 2.2 x AgGaS2 (AGS). Meanwhile, it shows a large NLO response (1.1 x AGS), achieving a good balance between bandgap (>= 3.0 eV) and NLO effect (>= 1 x AGS) for an excellent IR NLO material.
Article
Physics, Multidisciplinary
Takanori Sugimoto, Takami Tohyama
Summary: Fractionalization of quantum degrees of freedom is important for exploring new phenomena in physics. This study proposes an exotic extension of the Haldane state, combining real spin and spin chirality to achieve quasi-fractionalization of spin-1/2 magnetization. The existence of the edge state is confirmed through theoretical analysis and numerical simulation.
COMMUNICATIONS PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Yuewen Gao, Yu Gu, Toshiaki Iitaka, Zhi Li
Summary: It is discovered that semiconductors synthesized under high pressure, such as MgSiN2, SrSiN2, and BaSiN2, can exhibit a large bandgap and high linear electro-optic coefficient due to the enhanced valence bond strength. The research demonstrates the feasibility of enhancing the linear electro-optic coefficient through high-pressure treatment.
Article
Materials Science, Multidisciplinary
Kazuya Shinjo, Shigetoshi Sota, Seiji Yunoki, Takami Tohyama
Summary: By using subcycle pulses, the symmetry of electronic states can be controlled, leading to the emergence of novel quantum phases. The introduction of an electric field phase through subcycle pulses can generate a steady electric current or electric polarization in a photoexcited state, breaking time-reversal symmetry and inversion symmetry.
Article
Physics, Multidisciplinary
Kazuya Shinjo, Shigetoshi Sota, Takami Tohyama
Summary: We studied the pulse-excited insulator-to-metal transition of the half-filled one-dimensional extended Hubbard model and found a strong suppression of spectral weights. This suppression is due to the emergence of Hilbert-space fragmentation, which leads to glassy pulse-excited states.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Ying Sun, Xue Li, Toshiaki Iitaka, Hanyu Liu, Yu Xie
Summary: By using advanced crystal structure searching and cluster expansion method, the crystal structure and superconductivity of carbonaceous sulfur hydrides were explored. Several high-temperature superconductors were identified, which can be classified into hydrogen-rich molecular crystals and low-level carbon-doped H3S-like structures. The superconductivity of the C-S-H molecular crystals is mainly contributed by H2 units, while the low-level carbon-doped compounds have higher superconducting critical temperatures.
Article
Materials Science, Multidisciplinary
Zhi Li, Yuewen Gao, Yu Gu, Shengli Zhang, Toshiaki Iitaka, W. M. Liu
Summary: We studied the linear electro-optic effect of chiral topological semimetals and identified three sources contributing to the general second-order conductivity. By analyzing the contributions from different currents, we found that the electro-optic coefficient in RhSi crystal is mainly influenced by the nonlinear anomalous current and injection current, resulting in a relatively low half-wave voltage.
