Article
Chemistry, Physical
Susumu Okada, Nguyen Thanh Cuong, Yanlin Gao, Mina Maruyama
Summary: Using density functional theory, the geometric and electronic structure of polymerized spiro-graphene was explored, revealing its unique properties and relatively high stability compared to graphene, with distinctive electronic features.
Article
Chemistry, Physical
Tianyang Liu, Yu Jing, Yafei Li
Summary: Two-dimensional biphenylene, a newly synthesized metal-free catalyst, shows good ORR activity due to its metallic nature and positively charged carbon atoms, especially in alkaline conditions. It also exhibits good electrochemical stability, making it a promising candidate for alkaline fuel cells.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Pan Ying, Hefei Li, Xiaogang Guo, Shuai Chen, Lingyu Liu, Yufei Gao, Chao Liu
Summary: This work proposes a novel carbon allotrope called moC(12), which exhibits unexpected one-dimensional metallicity, superconductivity, and mechanical anisotropy. It features a three-dimensional spatial sandwich panel anisotropic structure with 12 atoms in its unit cell. The one-dimensional conductivity arises from a conductive channel between sp(2)-hybridized atoms, while the conductive path is interrupted by residual sp(3)-hybridized carbon atoms in other directions. Additionally, moC(12) demonstrates superconductivity and excellent mechanical properties, making it a potential material for directional measurement.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Physics, Applied
Mina Maruyama, Yanlin Gao, Nguyen Thanh Cuong, Susumu Okada
Summary: A two-dimensional magnetic carbon allotrope with hexagonally arranged fused pentagons is theoretically predicted. It has ferromagnetic and antiferromagnetic phases as its respective ground and metastable states, with similar energy levels. The magnetic properties come from the polarized electron spins distributed in the hexagonal network structure.
APPLIED PHYSICS EXPRESS
(2022)
Article
Chemistry, Multidisciplinary
Dongyuan Ni, Xiaoyin Li, Wei Sun, Akira Yoshikawa, Yoshiyuki Kawazoe, Qian Wang
Summary: Using first-principles calculations, we have designed a stable 3D all-sp2 carbon allotrope called oC32, which consists of dehydrogenized helical polyethylenes and dehydrogenized ethylenes. The absence of spin-orbit coupling leads to the existence of a Weyl-like loop in oC32, protected by time-reversal, spatial inversion, and mirror reflection symmetries. By breaking the spatial symmetries of oC32, topological phase transitions occur from the Weyl-like loop state to Weyl-like point states, which can be attributed to 2D sheets embedded in oC32. Carbon materials exhibit rich topological states and phase transitions due to their flexible bonding and negligible spin-orbit interaction.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Gary Cicirello, Mengjing Wang, Quynh P. Sam, James L. Hart, Natalie L. Williams, Huabing Yin, Judy J. Cha, Jian Wang
Summary: A novel two-dimensional material called Violet-P11 was synthesized using a salt flux method and its crystal structure and electronic band characteristics were determined. It exhibits good stability and high carrier mobility, making it attractive for various optoelectronic applications.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Pengpeng Sang, Qianwen Wang, Wei Wei, Fei Wang, Yuan Li, Jiezhi Chen
Summary: This study introduces a new hybrid honeycomb-kagome (hhk) structure into silicon lattice, proposing a novel hhk-silicene semiconductor with electronic bandgap comparable to bulk silicon and high electron mobility. By designing a field-effect transistor based on this structure, giant negative differential resistance and switching performance fulfilling the requirements of the International Technology Roadmap for Semiconductors are predicted. This work opens up the possibility of rational design of 2D-silicon semiconductors by focusing on topological lattice structures.
ACS MATERIALS LETTERS
(2021)
Article
Physics, Multidisciplinary
Yan Wang, Mingguang Yao, Xing Hua, Fei Jin, Zhen Yao, Hua Yang, Ziyang Liu, Quanjun Li, Ran Liu, Bo Liu, Linhai Jiang, Bingbing Liu
Summary: This study investigates the structural evolution of a hybrid nanocarbon model (D(5h)(1)-C-90) under both ambient and high pressure conditions using spectroscopy and molecular dynamics simulation. The results show that D(5h)(1)-C-90 exhibits both fullerene and nanotube characteristics under high pressure.
CHINESE PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Jiaxin Jiang, Yu Chen, Hongyan Guo, Xiaojun Wu, Ning Lu, Zhiwen Zhuo
Summary: The study systematically extends a family of 30 two-dimensional biphenylene carbon allotropes (2D-BCAs) and investigates their properties and applications. These 2D-BCAs exhibit high synthesizability, good stability, and excellent electrochemical performance, making them suitable for potassium-ion batteries, catalysts, and conductive materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Condensed Matter
A. Bafekry, M. Faraji, M. M. Fadlallah, H. R. Jappor, S. Karbasizadeh, M. Ghergherehchi, D. Gogova
Summary: In this study, the structural, mechanical, electronic, and optical properties of the two-dimensional biphenylene network (BPN) were investigated using density-functional theory-based first-principles calculations. The BPN structure was found to consist of three rings and exhibit strong bonding between the carbon atoms. The mechanical properties showed brittleness, and the electronic properties indicated a metallic behavior with no band gap. The optical properties revealed insulating behavior along one direction and metallic behavior in the other two directions.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Zishuang Cheng, Xiaoming Zhang, Hui Zhang, Jianbo Gao, Heyan Liu, Xiao Yu, Xuefang Dai, Guodong Liu, Guifeng Chen
Summary: PAI-graphene, a new stable two-dimensional carbon allotrope, demonstrates outstanding performance as an anode material for Li-/Na-ion batteries with good conductivity, low open circuit voltage, and diffusion barrier.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Condensed Matter
Xing Yang, Yuwei Wang, Ruining Xiao, Huanxiang Liu, Zhitong Bing, Yang Zhang, Xiaojun Yao
Summary: A new 2D carbon allotrope named Po-C32 was predicted based on first-principles calculations, consisting of 32 atoms and exhibiting high stabilities. This allotrope is a semiconductor with a direct band gap of 2.05 eV, showing great potential in nanoelectronics. Additionally, two stable derivative allotropes were also predicted based on Po-C32.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Engineering, Electrical & Electronic
Xiaoxue Shang, Dan Xu, Tian Cui, Da Li
Summary: Through first-principles calculations, a novel two-dimensional graphene allotrope called cto-graphene was designed, which consists of triangular and octagonal carbon rings. Cto-graphene is a metallic and anisotropic graphene allotrope with a band gap of 0.99 eV. The calculated hole mobilities are 7.3 x 10(4) and 1.3 x 10(4) cm(2) V-1 s(-1) along the armchair and zigzag directions, respectively. With exceptional carrier mobility and superior optical performance, cto-graphene shows great potential for future field-effect transistors, optical solar cells, and optoelectronic devices.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Yaolin Wang, Tielei Song, Yuquan Cheng, Yu Yang, Meichao Liu, Xin Cui, Zhifeng Liu
Summary: This article introduces a new two-dimensional carbon allotrope Tubene assembled by carbon nanotubes and demonstrates its topological properties and multiple quantum states through electronic property analysis. These findings not only enrich the family of carbon allotropes but also provide an assembly strategy for designing new two-dimensional topological materials with desired quantum states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Nan Gao, Hui Zeng, Xiaofang Wang, Yue Zhang, Shuai Zhang, Ruwen Cui, Meining Zhang, Lanqun Mao
Summary: Graphdiyne (GDY), a 2D carbon allotrope, demonstrates a new character in electrochemiluminescence (ECL) investigation with strong emission and potential for emerging applications in imaging and light-emitting devices.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Physics, Multidisciplinary
Yi-Qi Yang, Chun-Xiang Zhao, Shou-Yan Bai, Cai-Ping Wang, Chun-Yao Niu
Article
Physics, Applied
Shouyan Bai, Chun-Yao Niu, Chong Li, Chunxiang Zhao, Yu Jia
APPLIED PHYSICS LETTERS
(2019)
Article
Physics, Condensed Matter
Caiping Wang, Shouyan Bai, Chunxiang Zhao, Weiyang Yu, Yi Yang, Youmei Chen, Chun-Yao Niu
Summary: Researchers have identified a new phase of arsenic, named K-4 arsenic, through ab initio calculations, which has been confirmed to be a direct-gap semiconductor that can effectively modulate its band gap by pressure. The material exhibits strong light absorption in the visible region, showing potential applications in photocatalysts and optoelectronics.
SOLID STATE COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Chunxiang Zhao, Xiaolin Cai, Liangliang Liu, Chengyan Liu, Zaiping Zeng, Chunyao Niu, Congxin Xia, Yu Jia
Summary: The discovery of 31 2D tellurium allotropes with different cohesive energies and properties, including semiconductors, topological insulators, and superconductors, enriches the field of 2D elemental materials. One of these allotropes exhibits both topological and superconducting properties, which is unique in the reported elemental 2D materials. This research provides rich possibilities for exploring novel functionalities for future device applications.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Physics, Multidisciplinary
Ruoyun Lv, Xigui Yang, Dongwen Yang, Chunyao Niu, Chunxiang Zhao, Jinxu Qin, Jinhao Zang, Fuying Dong, Lin Dong, Chongxin Shan
Summary: The study identified and verified a new superhard carbon phase, tri-C-18 carbon, with high bulk modulus and Vickers hardness, as well as potential applications in deep ultraviolet electronic or optoelectronic devices based on its electronic band structure.
CHINESE PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Chaofei Liu, Chunxiang Zhao, Shan Zhong, Cheng Chen, Zhenyu Zhang, Yu Jia, Jian Wang
Summary: The study reveals equally spaced, sharp, and densely distributed quantum well states near the Fermi energy on Pb(111) nanoislands, explained as quantized energy of confined linearly dispersive [111] electrons with enhanced relativistic nature due to spin-orbit coupling. This finding provides a new theoretical basis for the unique quantum states in electronic systems beyond Landau levels.
Article
Chemistry, Physical
Xilai Liu, Chunxiang Zhao, Chunyao Niu, Yu Jia
Summary: In this study, n-ZnO/beta-InxGa(2-x)O(3)/p-GaN heterojunctions were successfully fabricated using atomic layer deposition methods, and it was demonstrated that the band edges of the heterojunctions can be effectively tuned by In doping. First-principle calculations revealed that with increasing In contents, the bandgap of β-InxGa(2-x)O(3) decreased linearly, accompanied by movements of the valence band maximum and the conduction band minimum. In doping induced a broad, reddish yellow-green emission, confirming the effect of band alignment. This work provides a pathway to tunable heterojunctions with adjustable band offsets, which can be employed for the further development of direct white light-emitting diodes without phosphors.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Gunnar Bollmark, Thomas Kohler, Lorenzo Pizzino, Yiqi Yang, Johannes S. Hofmann, Hao Shi, Shiwei Zhang, Thierry Giamarchi, Adrian Kantian
Summary: Correlated electron states are crucial for understanding unconventional superconductivity. However, calculating their properties accurately remains a challenge. In this work, we propose a framework combining matrix product states (MPS) with mean field (MF) to compute the properties of quasi-one-dimensional (Q1D) systems. We demonstrate the effectiveness of this framework by calculating the critical temperature for superconductivity in Q1D fermions. This approach allows for the quantitative study of correlated phases and the treatment of competing macroscopic orders.
Article
Chemistry, Physical
Xueguo Li, Hao Liang, Changbo Zheng, Chunxiang Zhao, Songchao Bai, Xueqing Zhao, Hao Zhang, Yongsheng Zhu
Summary: Lead-free halide double perovskite crystals (Cs2NaInCl6:Sb3+) with excellent blue emission and the ability for multicolor emissions through lanthanide ion doping were prepared. The emission colors can be continuously adjusted by altering the doping levels of lanthanide ions. The findings provide deep insights for the designing of multicolor double perovskite phosphors.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Chunxiang Zhao, Jiaqi Wang, Xiaolin Cai, Panpan Wang, Zhili Zhu, Chunyao Niu, Yu Jia
Summary: In this work, the structural, electronic, and optical properties of four alpha-Se-based VDWHs were systematically investigated using first-principles calculations based on density functional theory. The results showed that the electronic properties and optical absorption of these VDWHs can be effectively modulated by interlayer coupling, biaxial strain, and an external electric field, enhancing their potential applications in electronic and optoelectronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Chunxiang Zhao, Xiaolin Cai, Xilai Liu, Junfei Wang, Weiguang Chen, Liying Zhang, Yinuo Zhang, Zhili Zhu, Chengyan Liu, Chunyao Niu, Yu Jia
Summary: This study demonstrates that polonium can form stable 2D monolayers with strong semiconducting properties. The monolayers can be achieved through a spontaneous phase transition of ultrathin films and exhibit unique van der Waals interactions. These findings contribute to the understanding of the formation mechanism of 2D materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Review
Physics, Condensed Matter
Xiaolin Cai, Xiaoyu Han, Chunxiang Zhao, Chunyao Niu, Yu Jia
JOURNAL OF SEMICONDUCTORS
(2020)
Article
Physics, Multidisciplinary
Chunxiang Zhao, Jiaqi Wang, Caiping Wang, Chunyao Niu, Jiantao Wang, Yu Jia
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
