Article
Multidisciplinary Sciences
Hamed Emami-Nejad, Ali Mir, Zeinab Lorestaniweiss, Ali Farmani, Reza Talebzadeh
Summary: A silicene-based optical MOSFET device with excellent performance is designed for integrated circuit optical technology, with nanoscale dimensions, ultra-low insertion loss, infinite extinction ratio, and high quality factor.
SCIENTIFIC REPORTS
(2023)
Article
Materials Science, Multidisciplinary
Fei Wan, Xinru Wang, Yawen Guo, Jiayan Zhang, ZhengCheng Wen, Yuan Li
Summary: The study investigates the band structures and transport properties of a silicene nanoribbon with line defects using the tight-binding model and nonequilibrium Green's function method. The effects of on-site energies on the band spectra of different defect configurations are discussed, and it is found that the transport property of silicene nanoribbons can be modulated by adjusting the sublattice potential, on-site energy, and spin-orbit couplings. This research is significant for the fabrication and modulation of silicene-based devices.
Article
Multidisciplinary Sciences
Bartlomiej Rzeszotarski, Alina Mrenca-Kolasinska, Francois M. Peeters, Bartlomiej Szafran
Summary: The transconductance and effective Lande g* factors for a quantum point contact defined in silicene by the electric field of a split gate are investigated. The strong spin-orbit coupling in buckled silicene reduces the g* factor for in-plane magnetic field, but enhances it for perpendicular magnetic field. The main contribution to the Zeeman splitting comes from the intrinsic spin-orbit coupling defined by the Kane-Mele form of interaction.
SCIENTIFIC REPORTS
(2021)
Article
Thermodynamics
Liu Cui, Gaosheng Wei, Zhao Li, Jingjian Ma, Xiaoze Du
Summary: This study investigates the heat transport in silicene nanomesh (SNM) and reveals that the introduction of secondary artificial periodicity leads to a reduction in phonon group velocities, resulting in a lower thermal conductivity compared to pure silicene. The presence of multiple phonon bandgaps in the optical phonon spectrum of SNM and the scattering of phonons at both hole boundaries and interface regions distinguish SNM from graphene nanomesh, providing new insights into coherent and incoherent phonon transport and its implications for Si-based nanoelectronic devices.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2021)
Article
Engineering, Biomedical
Deliang Xu, Han Lin, Wujie Qiu, Min Ge, Zhixin Chen, Chenyao Wu, Yanling You, Xiangyu Lu, Chenyang Wei, Jianjun Liu, Xiang Guo, Jianlin Shi
Summary: The novel two-dimensional hydrogen-bonded silicene nanosystem features tunable bandgap and tumor-selective degradability, making it suitable for efficient photodynamic therapy.
Article
Nanoscience & Nanotechnology
Cheng Chen, Chang Li, Qiang Yu, Xinyao Shi, Yushuang Zhang, Jie Chen, Kaizhen Liu, Ying He, Kai Zhang
Summary: Gray arsenic-phosphorus-tin alloys show an open bandgap and a narrow optical bandgap, demonstrating excellent p-type semiconductor behavior and relatively high mobility in field effect transistors. This suggests potential applications in electronics and infrared optoelectronics for the synthesized two-dimensional layered narrow-gap g-AsPSn alloy.
Article
Engineering, Electrical & Electronic
M. Salem, J. Salem, H. Ghannam, I. Massoudi, F. Bourguiba, M. Gaidi
Summary: Undoped and Fe doped ZnO thin films were prepared by a simple and low-cost co-precipitation method and deposited on silicon substrates using the spin-coating technique. The influence of Fe-doping concentration on the structural and opto-electronic properties of the films was investigated. XRD and AFM techniques were used to analyze the crystalline structure and surface morphology of the deposited films, while FTIR and photoconductance-based methods were employed to study the surface passivation and reflectivity. The results showed that the effective minority carrier lifetime increased from 2 to 95 μs with a minority carrier density of 10^13 cm^(-3), and the reflectance decreased from 32% to approximately 6% after Fe-doped ZnO coating on silicon.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Chemistry, Multidisciplinary
Ting Yu, He Zhang, Dan Li, Yanwu Lu
Summary: This study investigated the electronic and optical properties of silicene on GaAs(111) substrates, finding that these properties could be controlled by adjusting the interlayer spacing and external factors. Silicene/HGaAs heterostructures showed high absorption coefficients and enhancement in the ultraviolet light region.
Article
Multidisciplinary Sciences
Zhuo Bin Siu, Mansoor B. A. Jalil
Summary: The study introduces the tight-binding Hamiltonian for strained silicene and its application in spin accumulation. The breaking of lattice symmetry reveals additional spin-orbit interaction terms, resulting in out-of-plane spin accumulation that can be utilized for spin torque switching.
SCIENTIFIC REPORTS
(2021)
Article
Nanoscience & Nanotechnology
N. Shahabi, A. Phirouznia
Summary: Silicene, a novel material, exhibits unique properties in the photogalvanic effect such as breaking inversion symmetry and spin-valley locking. The absorption of polarized photons at different valleys leads to spin-polarized photocurrent injection.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Physical
Supriya Ghosal, Subhadip Nath, Arka Bandyopadhyay, Sabyasachi Sen, Debnarayan Jana
Summary: Quantum dots based on tetragonal silicene and tetragonal germanene have shown great potential in photonics applications, with their specific electronic energy gaps and optical properties enhancing nonlinear optical characteristics and light-harvesting efficiency. These QDs also exhibit outstanding second- and third-order nonlinear optical responses, making them efficient in nonlinear optical fields and photonics applications. Additionally, their participation in metal-free water splitting photocatalysis contributes towards a pollutant-free green environment.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Alexander Galashev, Alexey Vorob'ev
Summary: This study investigated the electronic properties and geometric structure of silicene-Ni and silicene-Cu systems for use as LIB electrodes. The stability and structure of silicene were found to be influenced by the type of substrate used. The addition of a nickel intermediate layer between silicene and a copper substrate caused charge redistribution.
Article
Physics, Multidisciplinary
Zi-Hao Tan, Xiao-Wei Sun, Miao Tian, Hai-Fei Zhu, Ting Song, Xiao-Dong Wen, Xi-Xuan Liu, Zi-Jiang Liu
Summary: This study presents a self-contained theoretical analysis of bandgap opening and merging behavior for a designed phononic crystal model, composed of three-component coated balls and four short connecting plates, through finite element numerical simulations. The results reveal multiple bandgaps in the middle and low frequency range simultaneously, with a new ultra-wide bandgap opened by reducing structural symmetry. Additionally, an equivalent spring mass model is constructed, and the calculation formula for torsional resonance frequency is provided, along with an investigation into the impact of structural parameters on the band structure.
Article
Nanoscience & Nanotechnology
J. A. Briones-Torres, R. Perez-Alvarez, S. Molina-Valdovinos, I Rodriguez-Vargas
Summary: Bilayer graphene's thermoelectric properties can be modulated by opening a bandgap, with single and double barrier structures showing contrasting responses to the bandgap opening. Single barriers enhance thermoelectric properties at low temperatures with a critical bandgap, while double barriers exhibit enhanced properties at T = 200 K with a critical bandgap.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Physical
Michael J. Mortelliti, Chiung-Wei Huang, Joanna M. Atkin, Jillian L. Dempsey
Summary: Ternary atomic layer deposition of Sn-doped TiOx and Ti-doped SnOx was conducted, demonstrating deviations from the rule of mixtures in terms of chemical composition and optical properties. This deviation was attributed to the non-ideal surface chemistry of the binary ALD of SnOx. The presence of intra-bandgap states in the films induced enhanced visible absorption and bathochromic shifts in the apparent bandgap.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Bo Li, Wang Gao, Qing Jiang
Summary: The surface-site stability of transition metals and alloys is crucial in corrosion and electrocatalysis. This study introduces a predictive model that considers geometric and electronic gradients and cohesive properties to determine ejection energy, revealing the characteristics and range-reaching effect of interatomic bonding in alloys. The model provides a simple way to estimate the alloying effect and helps in stabilizing alloy surfaces.
Article
Chemistry, Physical
Dong-Xue Liu, Yi-Tong Zhou, Yong-Fu Zhu, Ze-Yu Chen, Jun-Min Yan, Qing Jiang
Summary: In this study, an efficient catalyst Au0.35Pd0.5Ir0.15/NH2-N-rGO was successfully synthesized and applied for hydrogen generation from formic acid. The addition of Ir was found to change the rate determining step and improve the conversion and selectivity of the catalyst. Furthermore, it was shown that this method can be extended to other tri-metallic alloys with the addition of other high gamma elements, resulting in effective catalysts for hydrogen generation from formic acid.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Engineering, Environmental
Ying Zhang, Zhen Xin Hui, Hong Yu Zhou, Shi Feng Zai, Zi Wen, Jian Chen Li, Chun Cheng Yang, Qing Jiang
Summary: In this study, density functional theory simulations were used to investigate the effect of gallium doping on CoP electrocatalysts, leading to the successful preparation of Ga-CoP NSs with superior performance for the hydrogen evolution reaction in alkaline conditions. This research provides new insights for electrocatalysts in alkaline media.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Xue J. Yang, Zi Wen, Zhi L. Wang, Qing Jiang
Summary: This study systematically investigated the nitrogen reduction reaction on Os-doped BN cluster supported on C2N through density functional theory calculations. The findings suggest that adjusting the BN cluster on the d-band edge of Os atom can achieve optimal adsorption strength, leading to efficient nitrogen reduction reaction.
Article
Nanoscience & Nanotechnology
Xue Yao, Guo-Jun Liu, Xing-You Lang, Hong-Dong Li, Yong-Fu Zhu, Qing Jiang
Summary: This study uses a thermodynamic approach to model the surface and grain boundary effects of nanostructured carbon and constructs nano phase diagrams. As the size decreases, additional pressures induced by these effects increase, leading to the shift of phase boundaries towards lower temperature and pressure.
SCRIPTA MATERIALIA
(2022)
Article
Engineering, Environmental
Junyu Zhang, Jianshe Lian, Qing Jiang, Guoyong Wang
Summary: The development of cheap and efficient OER/ORR/HER electrocatalysts is crucial for promoting green energy conversion and storage technologies. The Ru-doped NiO/Co3O4 heterostructure exhibits superior catalytic performance and stability.
CHEMICAL ENGINEERING JOURNAL
(2022)
Review
Chemistry, Multidisciplinary
Yan Gu, Ya Ru Pei, Ming Zhao, Chun Cheng Yang, Qing Jiang
Summary: Potassium ion batteries (PIBs) have great potential in energy storage devices due to the abundant resources of potassium. However, the poor lifespan of PIB anodes restricts their commercial applications. Recent advances in alloying anodes, such as ultra-small nanoparticles, hetero-element doping, and electrolyte optimization, have shown promise in improving the electrochemical properties of PIBs. This review provides an outlook on the nanostructures and synthesis methods of alloying-type materials, and encourages further research for practical applications.
Article
Chemistry, Multidisciplinary
Tianyi Dai, Zhili Wang, Zi Wen, Xingyou Lang, Qing Jiang
Summary: This study uses density functional theory calculations to reveal the catalytic mechanism of copper's twin boundary in the electrocatalytic nitrogen reduction reaction. The overlapping mode of d orbitals on the twin boundary edge activates nitrogen molecules, and further improvement of catalytic activity is achieved by doping transition metals.
Article
Materials Science, Multidisciplinary
Tong Zhang, Zhili Wang, Zi Wen, Qing Jiang
Summary: In this study, the activity of W-S1N3 as a catalyst for nitrogen reduction reaction (NRR) was investigated by DFT calculations. The results show that W-S1N3 exhibits excellent NRR activity with a low limiting potential and an advantage in competing for the hydrogen evolution reaction, which is attributed to its unique unsymmetrical structure that allows for effective activation of the N=N bond by N-2.
Article
Nanoscience & Nanotechnology
Huan Meng, Qing Ran, Tian-Yi Dai, Hang Shi, Shu-Pei Zeng, Yong-Fu Zhu, Zi Wen, Wei Zhang, Xing-You Lang, Wei-Tao Zheng, Qing Jiang
Summary: The in situ surface alloying of Cu and Zn with the assistance of anionic surfactant has been found to significantly improve the reversibility of 3D nanoporous Zn electrodes, leading to enhanced performance of aqueous rechargeable zinc-metal batteries. The self-supported nanoporous ZnxCuy/Zn electrodes exhibit superior dendrite-free Zn stripping/plating behaviors, high Zn utilization, and long-term stability.
NANO-MICRO LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Chengdong Han, Zhengtong Ji, Yongfu Zhu, Xue Yao, Peng Chen, Manying Guo, Lijun Zhao, Xingyou Lang, Qing Jiang
Summary: This study proposes a method to synthesize a non-noble metal catalyst with excellent catalytic performance, good stability, and low cost, which is important for achieving overall water splitting. The NiFe layered double hydroxides (NiFe LDHs) coated sulfide/phosphide heterostructure (Ni3S2-NixPy/NF@NiFe LDH) on a nickel foam were successfully synthesized using a bottom-up method combined with hydrothermal method and electrodeposition. Low overpotentials were achieved for both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), demonstrating the high efficiency of the catalyst.
MATERIALS RESEARCH LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Qing Ran, Shu-Pei Zeng, Mei-Hua Zhu, Wu-Bin Wan, Huan Meng, Hang Shi, Zi Wen, Xing-You Lang, Qing Jiang
Summary: This study reports a flexible, reversible, and dendrite-free anode material for rechargeable aqueous aluminum-ion batteries, which consists of in situ grafted eutectic aluminum-cerium alloys and uniform ultrathin MXene. The hybrid electrodes exhibit reversible and dendrite-free aluminum stripping/plating, resulting in superior electrochemical properties in low-oxygen-concentration electrolyte.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Li Du, Xiang Yu Gao, Guo Yong Wang, Chun Cheng Yang, Qing Jiang
Summary: The oxygen vacancy engineering strategy can be easily achieved by electrodeposition of CeO2 and can be applied to the design of other high-efficient and low-cost electrocatalysts. A self-supported electrode with CeO2 nanoparticles decorated on porous Ni-Fe bimetallic phosphide nanosheets has been designed and prepared for the first time, showing outstanding performance in oxygen evolution reaction.
MATERIALS RESEARCH LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Haibin Ma, Xuejing Yang, Zhili Wang, Qing Jiang
Summary: This study develops an efficient electrocatalyst for alkaline water splitting by constructing heterostructured nanoparticles and nanosheets. The electrocatalyst exhibits impressive activity for hydrogen and oxygen generation, making it a promising candidate for large-scale water electrolysis.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Bo Li, Wang Gao, Qing Jiang
Summary: This study identifies the cohesive energy and band filling as descriptors for chemical bonding and magnetic interactions in high-entropy alloys (HEAs). The results show that the s-state cohesive energy determines the bonding strength trend, while the s-band filling determines the magnetic moments of CrMnFeCoNi HEAs. This research provides important insights into the fundamental physical picture of HEAs and facilitates the design of advanced structural alloys.
MATERIALS RESEARCH LETTERS
(2023)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
