Article
Materials Science, Multidisciplinary
Tsz Lok Wan, Jing Shang, Yuantong Gu, Liangzhi Kou
Summary: Controlling gas adsorption through ferroelectric (FE) switching is proposed as a novel approach in this study, which can effectively modulate the adsorption of gas molecules on Fe and Mn doped graphene placed on the surface of FE In2Se3. This hypothesis is further supported by variations in adsorption under electric field, providing feasible approaches and design principles for the next generation gas sensors.
ADVANCED MATERIALS TECHNOLOGIES
(2022)
Article
Materials Science, Multidisciplinary
Xue Gong, Gang Yuan, Xinguo Ma, Hui Lv, Feng Zhang, Jing He, Wei Zou
Summary: This study investigates the electronic structures of a novel C6BN/graphene heterostructure using first-principles calculations. It is found that the Schottky barrier height and contact types of the heterostructure can be efficiently modulated by varying interlayer spacing and applying electric field.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Guoqiang Hao, Rui Zhou, Weilong Lei, Hongbo Li, Rui Zhang, Xiaojun Ye
Summary: The adsorption performance of ten gas molecules on graphene/WSe2 heterostructure is studied, and it is found that gas molecules are physisorbed on the heterostructure surface due to weak interface interactions. Among these gas molecules, NO2 shows the strongest interaction with the heterostructure, indicating high selectivity. Additionally, NO2 acts as an electron acceptor and reduces the Schottky barrier height of the heterostructure. The adsorption properties can be regulated by an external electric field, and the sensitivity of NO2 on the heterostructure can be enhanced under a large positive electric field. This work provides insights for designing high sensitivity and selectivity WSe2-based sensors.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
Neha Kapila Sharma, Sandhyarani Sahoo, Mousam Charan Sahu, Sameer Kumar Mallik, Anjan Kumar Jena, Hitesh Sharma, Sanjeev K. Gupta, Rajeev Ahuja, Satyaprakash Sahoo
Summary: The electronic properties of MX2 and graphenelike ZnO heterostructures under an external electric field were studied. The modulation of energy bandgap and change in band alignment were observed, providing a way to design futuristic electronic and optical devices.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Zihao Yang, Musheng Wu, Wenwei Luo, Gang Liu, Bo Xu
Summary: Edge reconstruction is a challenge for black phosphorus nanosheets as anodes in lithium-ion batteries, but a lateral heterostructure of black phosphorus and graphite flakes has shown potential for high-rate and high-capacity operation. In this study, the stability of the phosphorene-graphene lateral heterostructure (BP-G) was demonstrated using first-principles calculations. The strong sp(2)-hybridized bonding between phosphorus and carbon atoms in BP-G improved the electronic conductivity compared to isolated phosphorene. BP-G also exhibited strong Li adsorption and fast Li migration along the zigzag direction due to a low migration barrier. These findings provide insights into the performance of BP-G as a lithium-ion battery anode.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Muxing Zhang, Bo Sun, Kwok Wei Shah, Xiaosong Zhang
Summary: The application of external stimuli, such as electric fields, can improve gas separation. Molecular dynamics simulations were used to analyze the effect of an external electric field on the separation process of H2O/O-2 gas molecules. The results showed that the electric field enhanced gas permeation rate and selectivity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Junpeng Xiao, Lina Bai, Qi Jin, Xinzhi Ma, Jing Yao, Xitian Zhang, Hong Gao, Peng Yu
Summary: In this study, a new ReS2/Nb2O5 heterostructure with a mutually compatible band structure and enriched oxygen vacancies is reported. The heterostructure can excite the charge transfer kinetics of materials through the electric field effect and achieve high-performance lithium-ion storage.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xinguo Ma, Huatin Bo, Xue Gong, Gang Yuan, Zhuo Peng, Jingjing Lu, Qihai Xie
Summary: Improving the electric transport of heterostructure-based field-effect transistors is a challenge due to the reduction of the interfacial barrier. The electronic properties of WSi2N4/graphene heterostructure with different interface distance or external electric field are studied using the first-principles approach. It is found that a stable vdW heterostructure can be formed between WSi2N4 and graphene, and the energy band structures of the heterostructure can be modulated by both interface distance and external electric field.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Peiyuan Du, Yuhong Huang, Jingnan Wang, Gangqiang Zhu, Fei Ma, Jianmin Zhang, Xiumei Wei, Pengfei Hou, Jala Bib Khan
Summary: The electronic and optical properties of PC6/WS2 heterostructures modulated by strain and external electric fields have been systematically explored using density functional theory. The results show that these factors significantly impact the band gaps, band type transition, interfacial charge transfer, and light absorption of the heterostructure, providing theoretical guidance for potential applications in optoelectronic devices.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Physical
Babita Rani, Vladimir Bubanja, Vijay K. Jindal
Summary: The study reveals that phosphorus doping enhances the adsorption of lithium atoms onto graphene, leading to cluster formation at high lithium concentrations near the phosphorus dopant. Phosphorus-doped graphene exhibits high electronic conductivity, but an increase in lithium concentration results in an increase in density of states above the Fermi level. The protrusions caused by phosphorus dopants act as trapping centers for lithium atoms, inhibiting their migration over the substrate.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Polymer Science
Hongfei Li, Zhaoming Qu, Yazhou Chen, Linsen Zhou, Yan Wang
Summary: In this study, the structural and electronic properties of two polyethylene/graphene interfaces were investigated using first principle calculations. The results showed that the carrier transport mechanism and Fermi level position at the interface could be tuned by applying different electric fields, providing insights into the conduction mechanism of graphene-based polymer composites as field-shielding materials.
Article
Chemistry, Physical
Xiangpeng Wu, Zewei Shen, Daoping Cai, Ban Fei, Mincai Zhao, Junjie Fu, Qidi Chen, Hongbing Zhan
Summary: In this study, a crystalline Bi2Se3 and amorphous BiOx heterostructure was designed as an advanced separator modifier for lithium-sulfur batteries. This heterostructure exhibited strong adsorption ability and high catalytic activity for soluble lithium polysulfides (LiPSs). Additionally, the heterointerface allowed for rapid diffusion of LiPSs, leading to highly efficient adsorption-diffusion-conversion processes. The modified separator with the heterostructure showed excellent electrochemical performance in terms of high discharge capacity, outstanding rate capacity, long-term cycling stability, and high sulfur loading.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Ivan Shtepliuk, Rositsa Yakimova
Summary: This paper discusses the adsorption, diffusion, and intercalation processes of hydrogen and lithium on monolayer epitaxial graphene grown on 4H-SiC, revealing strong and stable chemisorption of hydrogen on the top site of epitaxial graphene and lithiation process occurring via formation of LiC6 phase.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Jiakuo Shi, Li Chen, Maoyou Yang, Zhishan Mi, Mingjian Zhang, Kefu Gao, Duo Zhang, Shuo Su, Weimin Hou
Summary: Based on first-principles calculations, this study investigates the electronic properties of graphene/MoS2 heterostructure by manipulating the vertical strains and applying external electric field. The findings reveal that the Schottky barrier height changes with vertical strains, leading to a variation in charge transfer between graphene and MoS2 layer. Moreover, positive electric field can promote charge transfer, while negative electric field has the opposite effect. These discoveries have implications for the design of field effect transistors based on graphene van der Waals heterostructures.
CURRENT APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
X. Q. Deng, R. Q. Sheng, Q. Jing
Summary: By using the first-principles method, the electronic properties of a BAs/arsenene (As) van der Waals heterostructure have been investigated, showing an intrinsic type-II band alignment with a direct band gap of 0.25 eV. The band gap can be modulated by applying vertical strain and external electric field, leading to an indirect-to-direct band gap transition and a potential semiconductor-to-metal transition under strong electric field. The heterostructure demonstrates excellent light-harvesting performance, with absorption strength primarily tunable by interlayer coupling and external electric field impacting absorption strength and edge.
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)