Article
Chemistry, Multidisciplinary
Ye Yuan, Yue-Wen Fang, Yi-Feng Zhao, Chun-Gang Duan
Summary: In this study, the combination of piezoelectric ZnO and ferroelectric BaTiO3 is investigated for their ferroelectric behavior and electron transport properties. Different structures of ZnO/BaTiO3 superlattice and their impact on polarization are studied, along with the high tunneling electroresistance effect in different junctions configurations.
Article
Nanoscience & Nanotechnology
Haichang Lu, Yuzheng Guo, John Robertson
Summary: The research found that using h-BN as a tunnel barrier, the physisorptive site generally produces higher TMR values; alloying with inert metals like platinum can shift the preferred absorption site from Co to become a physisorptive site; different elements choosing physisorptive sites show more Schottky-like dependence of barrier heights on metal work function.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Xiaoyun Pan, Katherine Matthews, Brent Lawson, Maria Kamenetska
Summary: This study investigates the conductance and intramolecular hydrogen bonding of histamine using single-molecule conductance measurements and DFT calculations. The results show that histamine in the free-base form can bridge through a molecular structure with intramolecular hydrogen bonding, resulting in higher conductance than through the saturated aliphatic linker. Flicker noise analysis confirms the transport through hydrogen bonding and provides a benchmark for noise measurements in hydrogen-bonded junctions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Fluids & Plasmas
Shuai Zhang, Valentin V. Karasiev, Nathaniel Shaffer, Deyan I. Mihaylov, Katarina Nichols, Reetam Paul, R. M. N. Goshadze, Maitrayee Ghosh, Joshua Hinz, Reuben Epstein, Stefan Goedecker, S. X. Hu
Summary: In this study, a wide-range equation-of-state (EOS) table for a CH1.72O0.37N0.086 quaternary compound was constructed using density-functional theory molecular-dynamics calculations. The results show that the compression ratio of the C-H-O-N resin is larger than that of CH polystyrene due to the presence of oxygen and nitrogen. However, other properties are similar between CHON and CH. Furthermore, radiation hydrodynamic simulations show that CHON outperforms CH as the ablator for laser-direct-drive target designs.
Article
Multidisciplinary Sciences
Feihong Chu, Xianlin Qu, Yongcai He, Wenling Li, Xiaoqing Chen, Zilong Zheng, Miao Yang, Xiaoning Ru, Fuguo Peng, Minghao Qu, Kun Zheng, Xixiang Xu, Hui Yan, Yongzhe Zhang
Summary: The authors design a hybrid interface by tuning the pyramid apex-angle to improve the interfacial morphology of c-Si/a-Si:H in silicon solar cells. This hybrid interface prevents both c-Si epitaxial growth and nanotwin formation, leading to improved interfacial morphology. This method can be widely applied to all silicon-based solar cells without any additional industrial preparation processes.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Tong Wu, Mingzi Sun, Bolong Huang
Summary: Current characterization techniques cannot unravel the detailed strain distributions on high-index facets, hindering the understanding of electroactivity origins. The lack of theoretical principles to quantify structural features on HIFs makes experimental efforts laborious, but exploring surface structural features and establishing a database of atomic strain distributions can promote efficient transition metal based electrocatalysts design and synthesis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Physics, Applied
Yongchao Rao, C. Y. Zhao, Shenghong Ju
Summary: In this study, the thermal and electrical transport properties of diamond-cubic and metastable R8 phases of Si are comparatively studied. The results show that the metastable Si has lower lattice thermal conductivity and excellent electrical conductivity, leading to higher thermoelectric performance in n-type doping.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
M. Abboud, D. H. Ozbey, E. Durgun
Summary: The recent synthesis of SiP, SiAs, GeP, and GeAs monolayers has raised interest in two-dimensional group IV-V systems. This study investigates the structural phase transition in GeN monolayers under mechanical strain, showing that a large enough compressive strain can transform the structure from C2/m to P (3) over bar m1 phase. The transition enhances mechanical properties while minimally affecting electronic properties, highlighting the potential of GeN monolayers in high-tech nanoscale applications.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Dejan Zagorac, Jelena Zagorac, Milan Pejic, Branko Matovic, Johann Christian Schon
Summary: We report on a new class of ZnO/ZnS nanomaterials with improved electronic properties based on the wurtzite/sphalerite architecture. The semiconducting properties of these nanomaterials, including different polytypes and the effect of sulfur content on the band gap, have been investigated using theoretical methods.
Article
Chemistry, Physical
Annabelle Oz, Abraham Nitzan, Oded Hod, Juan E. Peralta
Summary: This study introduces a first-principles approach to describe electron dynamics in open quantum systems. By using time-dependent density functional theory on finite model systems and imposing open boundary conditions via the driven Liouville-von Neumann methodology, the analysis of non-equilibrium dynamics is achieved.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Hansung Kim, In Won Yeu, Gyuseung Han, Gunwu Ju, Yun Joong Lee, Young-hun Shin, Jung-Hae Choi, Hyun Cheol Koo, Hyung-jun Kim
Summary: The study found that the evolution of surface morphology and underlying pyramidal defects in homoepitaxial GaAs (110) layers is closely related to the layer thickness and growth temperature, resulting in the formation of different shapes of three-dimensional surface islands, including triangular islands and starfish shapes.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Hong Li, Qida Wang, Fengbin Liu, Jing Lu
Summary: This study investigates the enhancement of on-state current in GeS-based TFETs through electrode optimization. The optimal GeS HetJ-TFETs exhibit a significant improvement in on-state current, almost meeting the goals set by the International Roadmap for Device and Systems for low-power and high-performance devices in 2028. This enhancement is attributed to the narrower bandgap and higher density of states in the vdWH electrode.
APPLIED SURFACE SCIENCE
(2022)
Review
Chemistry, Multidisciplinary
Zikuan Wang, Chenyu Wu, Wenjian Liu
Summary: The study critically analyzes different variants of NAC-TDDFT and concludes that the EOM variant is the most suitable choice for calculating fo-NACMEs between ground and excited states, as well as between two excited states. The other variants, including Hellmann-Feynman-like expression, AWF variants, and TDPT variants, have limitations or theoretical ambiguities compared to the EOM variant. Possible future developments of the EOM variant, including extensions to spin-adapted open-shell TDDFT and treatment of spin-orbit couplings, are highlighted as important directions for further research.
ACCOUNTS OF CHEMICAL RESEARCH
(2021)
Article
Chemistry, Physical
Bryan Lim, Xiang Yuan Cui, Simon P. Ringer
Summary: This study presents a simple and efficient model for simulating strain-mediated bandgap modulation in straight and bent semiconductor nanowires. A systematic investigation of various semiconductor nanowires using hybrid density functional theory methods reveals common trends in bandgap evolution. The significance of geometrical relaxation in nanowire simulation is further emphasized through comparison with previous theoretical studies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
M. Stamenova, P. Stamenov, N. Baadji
Summary: We conducted first-principles spin-polarised quantum transport calculations in MgO-spaced magnetic tunnel junctions using two different Mn-based Heusler ferrimagnetic metals (Mn3Al and Mn3Ga). The results showed that Mn3Ga had a larger in-plane spin-transfer torque (STT) while STT in Mn3Al quickly disappeared away from the interface. On the other hand, the tunneling magneto-resistance (TMR) was practically 100% in Mn3Al-based MTJs and 60% in Mn3Ga case. The study suggests that Mn3Ga-Mn3Al solid solutions could lead to an optimal trade-off between STT and TMR in low-bias, low-temperature transport regime.
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)