Article
Nanoscience & Nanotechnology
Hamza A. H. Mohammed, G. M. Dongho-Nguimdo, Daniel P. Joubert
Summary: First-principles calculations were used to study the properties of different α-PtO2 structures, revealing that the monolayer is harder than the bulk, with an increased band gap, and superior thermoelectric performance.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Materials Science, Multidisciplinary
Yasaman Fazeli, Zeynab Etesami, Zahra Nourbakhsh, Daryoosh Vashaee
Summary: This study provides a thorough analysis of the properties of four transition-metal dichalcogenides (TMDCs): WTe2, WSe2, ZrTe2, and NiTe2, using first-principles density functional theory calculations. The findings reveal that WSe2 and WTe2 exhibit semiconducting behavior in both bulk and monolayer forms, while ZrTe2 and NiTe2 exhibit metallic behavior in their bulk forms. However, a deviation from metallic behavior is observed in the monolayer form of NiTe2. The study also investigates the optical characteristics of these TMDCs, providing valuable insights for the design of advanced optoelectronic devices.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Luiz G. M. Tenorio, Teldo A. S. Pereira, K. Mohseni, T. Frederico, M. R. Hadizadeh, Diego R. da Costa, Andre J. Chaves
Summary: In this study, we investigated the exciton properties in double layers of TMDs with a dielectric spacer, using a method based on Chebyshev polynomials expansion and exchange self-energy calculation. The dependence of the exciton binding energies on the spacer width and dielectric constant was systematically explored for hetero double-layer systems of TMDs with MX2 compounds.
Article
Physics, Condensed Matter
E. Maskar, A. Fakhim Lamrani, M. Belaiche, A. Es-Smairi, D. P. Rai, Nejma Fazouan
Summary: The study demonstrates that SnO-ML has high optical transmission, making it a potential material for optoelectronics and solar cell applications, as well as showing improvements in thermoelectric properties.
SUPERLATTICES AND MICROSTRUCTURES
(2021)
Article
Chemistry, Inorganic & Nuclear
Shuyan Qi, Ruiyan Zhang, Yiming Zhang, Xueting Liu, Huanyan Xu
Summary: The heterojunction photocatalyst Bi2WO6/g-C3N4 exhibits excellent photocatalytic performance and relatively stable catalytic activity. The addition of Bi2WO6 enhances the photocatalytic efficiency, with the active groups mainly being ·OH in the photocatalytic degradation process.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Physics, Multidisciplinary
Razieh Beiranvand, Vahid Mehrabi
Summary: The electronic structure and optical properties of FeSe2 were studied using DFT, revealing that pyrite FeSe2 is a non-magnetic semiconductor while monolayer FeSe2 is metallic with excellent absorption properties. The strong hybridizations between Fe-d and Se-p orbitals play a crucial role in the transitions, with Fe-d orbitals being important in both interband and intraband transitions. Monolayer FeSe2 emerges as an ideal candidate for applications in photovoltaics, optoelectronics, and spintronics.
Article
Chemistry, Multidisciplinary
Pradeep Tanwar, Uttam Paliwal, K. B. Joshi, Jitendra Kumar
Summary: This paper investigates the structural, electronic, and vibrational properties of 3D bulk and 2D layer of TiS2 using density functional theory and van der Waals interaction. The calculated results agree well with experimental data. Both bulk and monolayer TiS2 are found to be semimetals with a small overlapping of bands near Fermi level. The band overlapping increases in bulk TiS2 under pressure, and the magnitude of phonon vibration frequencies also increases with pressure. The monolayer TiS2 becomes a metal under negative strain and opens an indirect bandgap under positive strain.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Spectroscopy
Wenwen Li, Mengtao Sun
Summary: We theoretically investigate the local electron density, electronic band structure, density of state, dielectric function, and optical absorption of the bulk and monolayer C60 network structures, based on the latest experimental synthesis. The results show that the ground state electrons are concentrated on the bridge bonds between clusters, the bulk and monolayer C60 network structures have strong absorption peaks in the visible and near infrared regions, and the monolayer quasi-tetragonal phase C60 network structure shows strong polarization dependence. Our results not only provide insights into the physical mechanism of optical absorption of the monolayer C60 network structure, but also reveal potential applications of the C60 network structure in photoelectric devices.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Najwa Al Bouzieh, Muhammad Atif Sattar, Maamar Benkraouda, Noureddine Amrane
Summary: This study investigates the effects of Zn doping on the electronic, optical, and thermoelectric properties of α-SnSe in bulk and monolayer forms using density functional theory calculations. The doped SnSe systems show semiconductor-like behavior, making them suitable for optoelectronics and photovoltaic applications. The conduction bands in SnSe monolayers exhibit changes depending on the Zn concentration. Moreover, Zn-doped SnSe monolayers have potential for deep ultraviolet applications. Zn doping enhances the electrical conductivity in bulk SnSe, but decreases the electronic thermal conductivity in monolayer samples. The Zn-doped 2D samples exhibit high Seebeck coefficients across most temperature ranges.
Article
Crystallography
Wenny Sinambela, Sasfan A. Wella, Fitri S. Arsyad, Nguyen Tuan Hung, Ahmad R. T. Nugraha
Summary: Through first-principles calculations, it was found that GeTe exhibits excellent light absorption properties in various forms across different frequency ranges. Specifically, buckled monolayer GeTe demonstrates remarkable thermoelectric performance due to a combination of electronic band convergence, a moderately wide band gap, and a unique 2D density of states from the quantum confinement effect.
Article
Materials Science, Multidisciplinary
Dipali Nayak, R. Thangavel
Summary: The electronic band structure and photocatalytic activity of six transition metal dichalcogenides were investigated using the TB-mBJ potential. MoS2 and WS2 were found to have suitable band alignment for water redox, with WS2 potentially being a promising photocatalyst.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
El Houssine Atmani, Ibrahim Bziz, Nejma Fazouan, Mohamed Aazi
Summary: Using density functional theory calculations, structural, electronic, and optical properties of CdS in different forms were studied. It was found that monolayer and bilayer CdS have higher lattice constants and band gap energy compared to bulk with shortened bond length between Cd and S atoms, and they exhibit low absorption and high transparency in the visible range.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Chemistry, Physical
Chintan P. Chavda, Ashok Srivastava, Erin Vaughan, Jianwei Wang, Manas Ranjan Gartia, Georgios Veronis
Summary: Two-dimensional transition metal dichalcogenides (2D-TMDs) have promising optoelectronic properties for space applications. This study investigates the effect of gamma irradiation on a monolayer of MoS2, a 2D-TMD. Raman spectroscopy and X-ray photoelectron spectroscopy (XPS) analysis reveal the presence of point defects after gamma irradiation, and density functional theory (DFT) calculations suggest that the conductivity of the monolayer may increase due to the creation of additional defect states.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Rui Gong, Chang Zhou, Xiaobo Feng
Summary: We investigated the magnetic field dependence of two-photon absorption (TPA) properties in MoS2. Our theoretical analysis shows that an external magnetic field can significantly enhance the TPA coefficient, resulting in quantized Landau levels with spin-orbit coupling (SOC) and valley Zeeman effects. The TPA peaks are located in the terahertz and visible regimes for intraband and interband transitions, respectively. The TPA amplitude for intraband transitions is much larger than that for interband transitions due to resonant transitions. We also observed oscillatory behavior in the interband TPA spectra and analyzed the anisotropy of TPA with respect to the incident light direction. These findings are of great importance for the application of transitional metal dichalcogenides (TMDCs) in optical devices.
Article
Chemistry, Physical
Jing Ning, Jin Zhang, Rong Dai, Qiao Wu, Lei Zhang, Weibin Zhang, Junfeng Yan, Fuchun Zhang
Summary: The La3+-doped Bi2WO6 nanoplate-like photocatalyst showed significantly higher degradation rate constant for RhB and wider band gap compared to pure Bi2WO6. Density functional theory (DFT) was used to study the band structure, density of states, and differential charge density, while DFT and experimental investigations were used to explore the photocatalytic mechanism of La3+-doped Bi2WO6.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Danning Xing, Yuanyuan Liu, Peng Zhou, Zeyan Wang, Peng Wang, Zhaoke Zheng, Xiaoyang Zhang, Xiaoyan Qin, Ying Dai, Baibiao Huang
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2019)
Article
Chemistry, Physical
Pei Zhao, Yan Liang, Yandong Ma, Baibiao Huang, Ying Dai
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Physics, Applied
Yuanyuan Wang, Wei Wei, Hao Wang, Baibiao Huang, Ying Dai
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2019)
Article
Chemistry, Physical
Zhichao Sun, Mingshan Zhu, Xingshuai Lv, Yingya Liu, Chuan Shi, Ying Dai, Anjie Wang, Tetsuro Majima
APPLIED CATALYSIS B-ENVIRONMENTAL
(2019)
Article
Chemistry, Inorganic & Nuclear
Jinzhou Chen, Xianglin Zhu, Zhifeng Jiang, Wei Zhang, Haiyan Ji, Xingwang Zhu, Yanhua Song, Zhao Mo, Huaming Li, Hui Xu
Summary: The superior photocatalytic performance of two-dimensional graphitic carbon nitride (2D CN) is due to its high charge separation efficiency and rich active sites, but the 2D structure also has weaknesses such as agglomeration and wider bandgap. In this study, a brown mesoporous carbon nitride photocatalyst doped with phosphorus (BMCN) was prepared to address these defects, resulting in an enhanced visible light response and stable mesoporous structure with rich active sites, leading to a significantly higher H-2 evolution rate compared to pure 2D CN.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Inorganic & Nuclear
Peipei Sun, Zhao Mo, Hanxiang Chen, Yanhua Song, Jinyuan Liu, Weiqing Yin, Hongliang Dai, Zhigang Chen, Huaming Li, Hui Xu
Summary: CdS nanorods with a tunable morphology and structure were successfully synthesized for efficient production of H(2)O(2) via a two-channel pathway for photocatalytic water splitting under ambient conditions and organic electron donor free.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Materials Science, Multidisciplinary
An-Qi Zhou, Jin-Man Yang, Xing-Wang Zhu, Xiang-Lin Zhu, Jin-Yuan Liu, Kang Zhong, Han-Xiang Chen, Jin-Yu Chu, Yan-Sheng Du, Yan-Hua Song, Jun-Chao Qian, Hua-Ming Li, Hui Xu
Summary: Graphite phase carbon nitride (g-C3N4) is a promising catalyst for artificial photocatalytic carbon dioxide (CO2) reduction. In this study, NiCo layered double hydroxide (NiCo LDH) nanoflowers were self-assembled with ultrathin graphite phase carbon nitride (g-C3N4) using an ultrasonic stirring strategy. The resulting LDH-CN photocatalysts exhibited rich active sites and a Z-scheme heterojunction, which significantly enhanced the CO2 reduction activity and selectivity.
Article
Chemistry, Physical
Xin Zhou, Xin Zhang, Penghui Ding, Kang Zhong, Jinman Yang, Jianjian Yi, Qingsong Hu, Ganghua Zhou, Xiaozhi Wang, Hui Xu, Xingwang Zhu
Summary: Highly active, low-cost, and stable photocatalysts are crucial for achieving a greener future. This study enhances the photocatalytic efficiency and CO2 reduction properties of graphitic carbon nitride by changing its structure.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Honghai Miao, Huibin Zong, Xianglin Zhu, Jinzhou Chen, Zhao Mo, Wei Zhang, Zhigang Chen, Hui Xu
Summary: A novel visible light-responsive 0D/2D CdS/Bi4TaO8Br nanocomposite photocatalyst was successfully synthesized by depositing CdS quantum dots on the surface of 2D Bi4TaO8Br nanoplates. The CdS/Bi4TaO8Br heterojunction displayed highly efficient charge separation, leading to an enhanced photocatalytic degradation of tetracycline hydrochloride under visible light irradiation. The optimized CdS/Bi4TaO8Br sample achieved a degradation rate of 81.44%, 1.34 times higher than that of pure Bi4TaO8Br. The kinetic rate of CdS/Bi4TaO8Br-200 was 0.089 L mg(-1) min(-1), which was 2.69 and 4.08 times higher than that of pure Bi4TaO8Br and the sample prepared by the grinding method, respectively.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Xianglin Zhu, Honghai Miao, Jinzhou Chen, Xingwang Zhu, Jianjian Yi, Zhao Mo, Huaming Li, Zhaoke Zheng, Baibiao Huang, Hui Xu
Summary: The charge separation efficiency is crucial for photocatalytic progress. In this study, a novel CdS/Bi4TaO8Cl Z-scheme photocatalyst was constructed using an innovative approach. Facet engineering strategy and facet-dependent heterojunction design were employed to ensure carrier transmission along the route of the Z-scheme. The optimized CdS/Bi4TaO8Cl photocatalyst exhibited higher surface charge separation efficiency and activity.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Xizhuang Liang, Peng Wang, Baibiao Huang, Qianqian Zhang, Zeyan Wang, Yuanyuan Liu, Zhaoke Zheng, Xiaoyan Qin, Xiaoyang Zhang, Ying Dai
JOURNAL OF MATERIALS CHEMISTRY A
(2019)
Article
Chemistry, Physical
Xingshuai Lv, Wei Wei, Baibiao Huang, Ying Dai
JOURNAL OF MATERIALS CHEMISTRY A
(2019)
Article
Chemistry, Physical
Rui Peng, Yandong Ma, Baibiao Huang, Ying Dai
JOURNAL OF MATERIALS CHEMISTRY A
(2019)
Article
Chemistry, Physical
Yuanyuan Wang, Wei Wei, Baibiao Huang, Ying Dai
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
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)
