Article
Nanoscience & Nanotechnology
Na Liu, Huihui Zhu, Yulin Feng, Sicong Zhu, Kailun Yao, Saiyu Wang
Summary: In this study, the electronic structures and spin-dependent transport properties of vanadium-doped zigzag phosphorene nanoribbons (ZPNRs) were investigated using first-principles calculations and nonequilibrium Green's function approach. The ZPNRs were found to transition from nonmagnetic metals to magnetic metals or half-metals by different doping positions, which resulted from the hybridization among different electron orbitals under the crystal field. Additionally, a robust negative differential resistance effect was observed in all studied devices, along with a perfect spin-filter effect with almost 100% spin polarization under low bias. The transport properties were analyzed in detail based on the transmission spectrum and molecular energy levels. These findings suggest the potential applications of vanadium-doped ZPNRs as multi-functional spintronic devices.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Engineering, Electrical & Electronic
Caixia Guo, Shouliang Hao, Fang Wang, Tianxing Wang, Yufang Liu
Summary: The study reveals that the electronic structures and transport properties of doped-GeSe monolayers can be effectively controlled through substitutional doping, with different atoms leading to varying semiconductor and metallic properties. The anisotropic electronic transport of monolayer GeSe can also be manipulated by different doping methods, showing isotropic transport properties in certain cases.
SEMICONDUCTOR SCIENCE AND TECHNOLOGY
(2021)
Article
Physics, Condensed Matter
Kiana Falahati, Ali Khatibi, Babak Shokri
Summary: First-principles calculations were used to investigate the band tuning in tungsten disulfide monolayer due to nitrogen and phosphorous doping. The results show that doping affects lattice parameters and reduces the band gap. Nitrogen and phosphorus doping lead to changes in the band structure and doping concentration has a significant impact on spin splitting.
MICRO AND NANOSTRUCTURES
(2022)
Article
Physics, Condensed Matter
Jing Liu, Xiu Wu, You Xie, Jian-Min Zhang
Summary: The electronic structures and optical properties of graphene/phosphorene heterostructures and their response to external electric fields were investigated through first-principles calculations. It was found that an external electric field can effectively control the band structure of the heterostructure. The heterostructures showed anisotropic optical properties, and various optical parameters changed according to the direction and intensity of the external electric field. This research provides a theoretical basis for the potential application of graphene/phosphorene heterostructures in nanoelectronics and optoelectronics-based devices.
MICRO AND NANOSTRUCTURES
(2022)
Article
Chemistry, Multidisciplinary
Pin-Cheng Lin, Renan Villarreal, Simona Achilli, Harsh Bana, Maya N. Nair, Antonio Tejeda, Ken Verguts, Stefan De Gendt, Manuel Auge, Hans Hofsaess, Steven De Feyter, Giovanni Di Santo, Luca Petaccia, Steven Brems, Guido Fratesi, Lino M. C. Pereira
Summary: The study demonstrates the successful incorporation of substitutional Mn atoms in high-quality epitaxial graphene using ultralow-energy ion implantation. The position of substitutional Mn atoms with respect to the Moire superstructure and the carbon sublattice, as well as their slight displacement towards the Cu surface in the out-of-plane direction, were characterized. The doped graphene retains the Dirac-like band structure of pristine graphene on Cu(111), making it an ideal system for studying the interplay between local magnetic moments and Dirac electrons.
Article
Materials Science, Multidisciplinary
David M. A. Mackenzie, Miriam Galbiati, Xabier D. de Cerio, I. Y. Sahalianov, Taras M. Radchenko, Jianbo Sun, Diego Pena, Lene Gammelgaard, Bjarke S. Jessen, Joachim D. Thomsen, Peter Boggild, Aran Garcia-Lekue, Luca Camilli, Jose M. Caridad
Summary: Different binding of oxygen to graphene results in abrupt changes in its electronic properties, affecting its doping status and causing an asymmetry in electron and hole conduction. The findings offer essential insights into the impact of oxygen in carbon nanomaterials and their wide range of applications.
Article
Chemistry, Analytical
Sukhbir Singh, Abir De Sarkar, Inderpreet Kaur
Summary: A density functional framework was used to investigate the stability and electronic properties of phosphorene sheet, while the non-equilibrium Green's function approach was employed to calculate quantum transport properties. The effects of substitutional doping on phosphorene sheet were studied, with analysis on geometric structure, bandgap, density of states, and quantum transport properties. The optical properties were also examined, providing valuable insights for optoelectronics applications based on two-dimensional materials.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY
(2021)
Article
Materials Science, Ceramics
Yin Wu, Dai-Bing Zhang, Zhao Zhao, Jun Pei, Bo-Ping Zhang
Summary: C-doping in ZnO was achieved through a facile and speedy SPS technique, improving electrical conductivity and power factor by reducing band gap and increasing carrier concentration. Meanwhile, introduced point defects strengthened phonon scattering and decreased thermal conductivity, leading to a peak ZT value of 0.024 at 773 K for Zn(O,C) bulk. This demonstrates that C-doping in ZnO is an effective and convenient strategy to enhance thermoelectric performance.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Physical
W. M. Uvin G. De Alwis, Kevin L. Shuford
Summary: In this study, the optical properties of edge-passivated monolayer phosphorene quantum dots were analyzed using density functional theory and time-dependent density functional theory calculations. The results showed that optical absorptions and emissions preferred to occur from the armchair direction of phosphorene, regardless of edge functionalization or system size, making it a potential natural linear optical polarizer in the UV-vis region. Larger phosphorene quantum dots exhibited smaller Stokes shifts and less geometric variation upon relaxation, resulting in decreased radiative lifetimes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Chuanchuan Zhang, Xuan Chen, Biaobing Cao, Haiming Duan, Qihua Sun, Fangping Ouyang
Summary: Substitutional doping of Te atoms for Se atoms in InSe monolayers can effectively adjust the electronic structure, leading to a transition from indirect to direct band gap. The band gap reaches a maximum of 1.64 eV at a Te concentration of 33.3% before gradually decreasing to 1.08 eV.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Lei Tang, Runzhang Xu, Junyang Tan, Yuting Luo, Jingyun Zou, Zongteng Zhang, Rongjie Zhang, Yue Zhao, Junhao Lin, Xiaolong Zou, Bilu Liu, Hui-Ming Cheng
Summary: This study reports the in situ substitutional doping of niobium into monolayer transition metal dichalcogenides (TMDCs) with tunable concentrations during chemical vapor deposition, showing that niobium doping can modulate the electronic structure of TMDCs and improve their performance in electronic related applications.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Jingjing Ye, Yang Yang, Dewei Rao, Yandong Guo, Xiaohong Yan
Summary: By studying lateral heterostructures composed of germanium selenide and black phosphorus monolayer, it was found that they are direct band gap semiconductors with complete separation of electrons and holes. The band gaps decrease with increasing supercell width and inlayer strain, showing an indirect-to-direct transition. Additionally, the type of band alignment transition can be observed by changing the heterostructure width.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Haiming Deng, Qianqian Zhu, Chao Kong, Guixian Tang, Jun Cao, Tao Han, Chunzhi Jiang, Yi Peng
Summary: The effect of vacancy defects and substitutional doping with 3d transition metal atoms on the properties of monolayer Mo8S12 were investigated using first-principles calculations. It was found that certain vacancies and doping cases result in magnetic and half-metallic behavior in Mo8S12. These theoretical findings have important implications for the design and development of novel electronic and spintronic devices based on Mo8S12.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Chemistry, Physical
Wanlu Hu, Meng Tian, Kai Zeng, Jin Yan, Junhua Zhou, Jinlei Zhang, Mark H. Rummeli, Haibo Wang, Ruizhi Yang
Summary: It has been discovered that dual doping of nickel and iron can activate W18O49 and turn it into a highly active electrocatalyst for the oxygen evolution reaction. Compared to monodoping, dual doping of nickel and iron can synergistically modulate the electronic structure and physicochemical properties of tungsten oxides.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Physics, Multidisciplinary
Akhtar Hussain, Qurat Ul Ain Asif, Azeem Ghulam Nabi, Hamayl Asim, Hafiz Muhammad Rafique
Summary: Doping of X-atoms in monolayer MoS2 can effectively modulate the structural and electronic properties, resulting in smaller band gaps and different conduction types depending on the dopant site and substituted atom. This study provides valuable information on the nature of doping and its potential applications in semiconducting electronic devices. The findings can also be applied to tune the electronic and optical characteristics of other 2D transition metal dichalcogenides (TMDs) for more efficient electronic devices.
Article
Chemistry, Physical
Xu Zhao, Tianxing Wang, Congxin Xia, Xianqi Dai, Shuyi Wei, Lin Yang
JOURNAL OF ALLOYS AND COMPOUNDS
(2017)
Article
Physics, Applied
T. X. Wang, Y. Li, C. X. Xia, X. Zhao, Y. P. An, X. Q. Dai
JOURNAL OF APPLIED PHYSICS
(2017)
Article
Materials Science, Multidisciplinary
Tianxing Wang, Rumeng Zhao, Mingyu Zhao, Xu Zhao, Yipeng An, Xianqi Dai, Congxin Xia
JOURNAL OF MATERIALS SCIENCE
(2017)
Article
Materials Science, Multidisciplinary
Xueping Li, Congxin Xia, Xiaohui Song, Juan Du, Wenqi Xiong
JOURNAL OF MATERIALS SCIENCE
(2017)
Article
Electrochemistry
Xiaohui Song, Jinfeng Wang, Xingna Liu, Menglin Xie, Yongyong Wang, Xiao Dong, Yong Yan, Congxin Xia
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2017)
Article
Nanoscience & Nanotechnology
Chongze Wang, Xiaonan Fu, Yangyang Guo, Zhengxiao Guo, Congxin Xia, Yu Jia
Article
Nanoscience & Nanotechnology
Wenqi Xiong, Congxin Xia, Juan Du, Tianxing Wang, Yuting Peng, Zhongming Wei, Jingbo Li
Article
Chemistry, Physical
Rumeng Zhao, Tianxing Wang, Mingyu Zhao, Congxin Xia, Xu Zhao, Yipeng An, Xianqi Dai
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Physics, Multidisciplinary
Yaming Liu, Fei Wang, Dechuan Kong, Bo Hu, Congxin Xia, Jianxiu Su
Article
Chemistry, Physical
Congxin Xia, Juan Du, Wenqi Xiong, Yu Jia, Zhongming Wei, Jingbo Li
JOURNAL OF MATERIALS CHEMISTRY A
(2017)
Article
Materials Science, Multidisciplinary
Congxin Xia, Qiang Gao, Wenqi Xiong, Juan Du, Xu Zhao, Tianxing Wang, Zhongming Wei, Jingbo Li
JOURNAL OF MATERIALS CHEMISTRY C
(2017)
Article
Materials Science, Multidisciplinary
Yan Wang, Le Huang, Bo Li, Jimin Shang, Congxin Xia, Chao Fan, Hui-Xiong Deng, Zhongming Wei, Jingbo Li
JOURNAL OF MATERIALS CHEMISTRY C
(2017)
Article
Materials Science, Multidisciplinary
Wenqi Xiong, Congxin Xia, Juan Du, Tianxing Wang, Xu Zhao, Yuting Peng, Zhongming Wei, Jingbo Li
Article
Materials Science, Multidisciplinary
Yan Wang, Wu-Xing Zhou, Le Huang, Congxin Xia, Li-Ming Tang, Hui-Xiong Deng, Yongtao Li, Ke-Qiu Chen, Jingbo Li, Zhongming Wei
Article
Chemistry, Physical
Juan Du, Congxin Xia, Yaming Liu, Xueping Li, Yuting Peng, Shuyi Wei
APPLIED SURFACE SCIENCE
(2017)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)