Article
Materials Science, Multidisciplinary
Qingyang Fan, Ruida Zhao, Li Jiang, Wei Zhang, Yanxing Song, Sining Yun
Summary: Ima2 C-32, with an sp(2) + sp(3) hybridized network, has been studied in this work using density functional theory. The results show that Ima2 C-32 is stable and mechanically robust, making it a potential candidate for optoelectronic devices.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Wen Tong, Qun Wei, Bing Wei, Mingwei Hu, Linqian Li, Meiguang Zhang, Xuanmin Zhu
Summary: A new all-sp(3) hybridized orthorhombic superhard carbon phase Fmmm-C80 with direct band gap and low density has been discovered using CALYPSO code and first-principles calculations. It contains 80 carbon atoms in its unit cell and exhibits a calculated direct band gap of 4.11 eV, confirming its semiconducting nature. Additionally, Fmmm-C80 shows potential as a superhard carbon phase with a large Vickers hardness of 51 GPa.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Mengjiang Xing, Xiaozhen Li
Summary: Based on density functional theory, a 3-dimension orthorhombic symmetry carbon allotrope structure oP10 carbon with space group Pmma is investigated. The oP10 carbon is theoretically more favorable in enthalpy than most other carbon allotropes and possesses dynamic and mechanical stability. oP10 carbon has greater elastic moduli than c-BN and shows potential as a superhard material. It exhibits mechanical anisotropy and is a quasi-direct and wide band gap semiconductor material. It may have applications in cutting tools and microelectronic devices such as photodetectors.
DIAMOND AND RELATED MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Zhiqiang Zheng, Yurui Xue, Yuliang Li
Summary: This review systematically summarizes the new progress in Graphdiyne (GDY), highlighting its applications in energy, catalysis, and photoelectric devices, and discussing the potential advantages and challenges in this field.
TRENDS IN CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
Qingyang Fan, Heng Gao, Runling Yang, Wei Zhang, Xinhai Yu, Sining Yun
Summary: In this study, an allotrope of carbon, C24-Q, is investigated using density functional theory (DFT) to examine its structure, mechanical properties, and stability. The results show that C24-Q exhibits both mechanical and dynamic stability, with larger Young's modulus and shear modulus compared to T-carbon and C24-D. It also demonstrates mechanical anisotropy and superhard characteristics, with a quasi-direct band gap of 4.432 eV, suggesting its potential as a semiconductor material.
CHINESE JOURNAL OF PHYSICS
(2022)
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
Chemistry, Inorganic & Nuclear
Qingyang Fan, Heng Liu, Runling Yang, Xinhai Yu, Wei Zhang, Sining Yun
Summary: The novel carbon phase, Pmma C-24, exhibits good mechanical and dynamic stability under pressure and is less compressible and harder than diamond. It has higher bulk and shear moduli, and the relationship between hardness and brittleness changes under different pressures.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Physical
Yuan Yuan, Jiapeng Ma, Si Wu, Jin Yong Lee, Baotao Kang
Summary: A novel all-carbon material, supertetrahedraphene, was proposed and investigated with the insertion of acetylenic linkage to change its properties, suggesting a strategy to design carbon materials with desired properties.
Article
Engineering, Electrical & Electronic
Mengjiang Xing, Xiaozhen Li
Summary: A new sp(3) + sp(2) hybridized carbon allotrope in the P4/mmm phase, called tP48 carbon, is proposed and predicted in this study. The tP48 carbon allotrope is mechanically, dynamically, and thermodynamically stable. It exhibits the greatest anisotropy among the tP family of carbon materials. It is an indirect semiconductor with a band gap of 1.516 eV.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Physics, Multidisciplinary
Xin-Chao Yang, Qun Wei, Mei-Guang Zhang, Ming-Wei Hu, Lin-Qian Li, Xuan-Min Zhu
Summary: In this study, a new direct band gap silicon allotrope o-Si32 is discovered, and its elastic and phonon properties are calculated. It is confirmed to be a mechanically and dynamically stable direct semiconductor material.
Article
Physics, Atomic, Molecular & Chemical
Qing-yang Fan, Yi-chao Sun, Fang Yang, Yan-xing Song, Xin-hai Yu, Si-ning Yun
Summary: Based on density functional theory, a new silicon allotrope C2-Si is proposed and its mechanical stability, dynamic stability, and anisotropy are analyzed. The results show that C2-Si has ductility under ambient pressure and it exhibits strong absorption ability for visible light.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Stoffel D. Janssens, David Vazquez-Cortes, Burhannudin Sutisna, Eliot Fried
Summary: This novel approach presents a method for creating durable nanochannels by using a femtosecond laser to directly write optically accessible nanochannels. The dimensions of these nanochannels can be tuned by adjusting the laser pulse energy. The mechanism of nanostrip formation and the patterning of the film through laser writing are also investigated. The applicability of the laser-written nanochannels is demonstrated by fabricating a nanofluidic device that fills with water via capillary action.
Article
Chemistry, Inorganic & Nuclear
Qingyang Fan, Chensi Li, Runling Yang, Xinhai Yu, Wei Zhang, Sining Yun
Summary: This study presents the physical, mechanical, and electronic properties of a new superhard carbon material, oP8 carbon, showcasing its stability and excellent mechanical performance under high pressure.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Physics, Multidisciplinary
Yan Qian, Erjun Kan, Kaiming Deng, Haiping Wu
Summary: A new two-dimensional silicene allotrope has been reported, exhibiting great anisotropic conductance and potential applications in various electronic devices.
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
Chemistry, Multidisciplinary
Yanxing Song, Changchun Chai, Qingyang Fan, Wei Zhang, Yintang Yang
Summary: The electronic properties of monolayer MnGeSe3 and MnGeSe3/CrI3 heterostructures were investigated, and a new magnetic tunnel junction model was designed based on charge transfer effect. The half-metallic gap of the electrode material was found to have a significant impact on the ability to maintain high TMR.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Review
Engineering, Environmental
Taimoor Raza, Jingjing Yang, Ruoming Wang, Chen Xia, Rizwan Raza, Bin Zhu, Sining Yun
Summary: This paper presents a mini review on the recent development of single component solid oxide fuel cells (SOFCs), which have the potential to overcome the limitations of high operating temperatures. Unlike conventional three-component SOFCs, single component SOFCs feature a homogeneous layer with hybrid dual ions conduction based on semiconductor-ion hetero-structure materials. The research focuses on the interfacial properties and mechanisms of semiconducting-ionic materials and the transition from non-functional to functional materials with potential for dual ions conduction. The potential of this new device is evaluated and compared to conventional SOFCs, highlighting its promising future prospects.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Materials Science, Multidisciplinary
Qingyang Fan, Ruida Zhao, Runling Yang, Wei Zhang, Xinhai Yu, Sining Yun
Summary: Three new Group IV element allotropes Fmmm C-72, Si-72, and Ge-72 are proposed in this study, each demonstrating mechanical, dynamical, and thermodynamic stability with different properties such as elastic anisotropy, conductivity, and light absorption capacity. These allotropes have potential applications in various engineering fields due to their unique characteristics.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Jiaoe Dang, Sining Yun, Yongwei Zhang, Guangping Yang, Jingjing Yang, Dan Qiao, Tianxiang Yang
Summary: This study presents a strategy based on the ZIF template to fabricate hierarchical nanostructures of sulfide embedded in nitrogen-doped carbon. The resulting nanostructures exhibit excellent electrocatalytic activity and stability for hydrogen evolution reaction and triiodide reduction reaction. The research findings are of great significance for developing efficient catalysts in energy conversion systems.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Physics, Multidisciplinary
Qingyang Fan, Yichao Sun, Yingbo Zhao, Yanxing Song, Sining Yun
Summary: This work presents two novel group 14 element allotropes, oC24 Si-24 and oC24 Ge-24, and their physical properties are studied in detail. The mechanical, dynamic, and thermodynamic stability of these allotropes are proven through various calculations. It is found that oC24 Si-24 has the largest mechanical anisotropy, making it a promising material for various applications, including solar cells and optoelectronic devices.
Review
Chemistry, Multidisciplinary
Bo Li, Ting Shen, Sining Yun
Summary: Controlling the crystallographic orientation of semiconductor crystals is crucial for adjusting their facet-dependent properties. Preferential crystal orientation in perovskite thin films improves their optoelectronic properties and enhances the efficiency of perovskite solar cells. However, the impact of crystallographic orientation on the photovoltaic performance of perovskite thin films in PSCs is not well understood.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Multidisciplinary
Qingyang Fan, Jie Wu, Yingbo Zhao, Yanxing Song, Sining Yun
Summary: A total of 87 new monoclinic silicon allotropes have been systematically scanned using a random strategy combined with group and graph theory and high-throughput calculations. These new allotropes exhibit various properties, including direct or quasi-direct band gaps, metallic characteristics, and indirect band gap semiconductors. The investigation also reveals several promising materials for photovoltaic applications due to their strong absorption in the visible spectral region and electronic band gap structures. Furthermore, the study greatly enriches our understanding of the structure and electronic properties of silicon allotropes.
Article
Materials Science, Multidisciplinary
Ruida Zhao, Qingyang Fan, Runling Yang, Yanxing Song, Xinhai Yu, Sining Yun
Summary: In this research, three stable Al2O3 polymorphs (P2(1)/c, Pnma-I, and Pnma-II Al2O3) were obtained using the graph and group theory based random strategy (RG(2)) code, through high-throughput screening and density functional theory. These three Al2O3 polymorphs exhibit dynamic stability, mechanical stability, and thermal stability, remaining thermally stable up to 2000 K. At pressures of around 75-80 GPa, P2(1)/c Al2O3 transforms into CaIrO3-type Al2O3. The electronic band structures indicate that all three polymorphs are wide band gap semiconductors with band gaps ranging from 5.74-6.40 eV, and P2(1)/c Al2O3 possesses a direct band gap. The B/G values of P2(1)/c and Pnma-I Al2O3 are greater than 1.75, confirming their ductility. They may have potential applications in optoelectronic materials, microelectronic materials, and thermal barrier coating materials.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Engineering, Environmental
Lijianan Liu, Sining Yun, Kaijun Wang, Teng Ke, Jiayu Liu, Yangyang Gao, Xiaoxue Zhang
Summary: This study explores the facilitation of carbon quantum dots (CQDs) immobilized in porous carbon (PC) as a host-guest accelerant in anaerobic co-digestion (AcoD). The results show that the addition of CQDs and PC significantly improves biogas yield and TCOD removal efficiency. This approach has the potential to improve the performance of anaerobic digestion and enhance the thermal stability of digestates by enriching microbial communities.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Qingyang Fan, Ruida Zhao, Yingbo Zhao, Yanxing Song, Sining Yun
Summary: In this study, eight BN polymorphs (2H, 4H, 5H, 6H-I, 6H-II, 7H-I, 7H-II, and 7H-III) were obtained using a random sampling strategy, and their similarities to 3C BN in stacking order were observed. The calculations showed that these polymorphs have high stability and thermal stability. Additionally, they exhibit superhard characteristics and can be considered as promising ultrawide-bandgap semiconductors.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Green & Sustainable Science & Technology
M. A. K. Yousaf Shah, Yuzheng Lu, Naveed Mushtaq, Muhammad Yousaf, Nabeela Akbar, Chen Xia, Sining Yun, Bin Zhu
Summary: This article introduces the importance of sustainable energy production technologies in energy transition and the role of fuel cells in this transition. Solid oxide fuel cells are a cost-effective and practical choice, but their commercialization is limited by high costs. Low-temperature solid oxide fuel cells have been slow to progress due to a lack of electrolyte materials. This article presents progress on new functional semiconductor-ionic materials and semiconductor membranes, and discusses their significance, limitations, challenges, and future prospects in developing advanced solid oxide fuel cells.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2023)
Article
Chemistry, Physical
Tianxiang Yang, Sining Yun, Chen Wang, Yongwei Zhang, Jiaoe Dang, Guangping Yang, Zan Gao, Dan Qiao, Mengmeng Zhang
Summary: This study synthesized 3D-BPC loaded 0D niobium-based bimetallic oxide nanohybrids using a hierarchical strategy. The catalysts exhibited enhanced catalytic reduction ability and promising stability in dye-sensitized solar cells, achieving efficiencies comparable to that of platinum in certain systems. This work provides guidance for constructing cost-effective and efficient nanohybrid catalysts for new energy conversion devices.
MATERIALS TODAY ENERGY
(2023)
Article
Materials Science, Ceramics
Qingtao Shen, Chunli Yang, Weiji Cao, Jun Li, Lei Wang, Wei Yao, Yanru Liang, Kai Wang, Sining Yun
Summary: This study investigated the electrochemical properties of La2Ce2O7 materials with Mg doping. The results showed that La2xMgxCe2O7-delta sample with x = 0.15 exhibited the highest conductivity and hydrogen permeation flux. The hydrogen permeation mechanism was influenced by the thickness of the membrane, with surface diffusion controlling the process in thin membranes and bulk diffusion in thick membranes. Surface modification with Pt and Ni improved the hydrogen permeability of the membrane. The Ni-La2-xMgxCe2O7-delta membranes with different Mg contents showed good stability in a humid atmosphere with 20% CO2.
CERAMICS INTERNATIONAL
(2023)
