Photoluminescence of crystals of the isomers D-(-)-arabinose and L-(+)-arabinose, and insights into its mechanism [0.03%]
D-(-)-阿拉伯糖和L-(+)-阿拉伯糖异构体晶体的光致发光及其机理研究
Qingfeng Wu,Chuchu Li,Xintong Li et al.
Qingfeng Wu et al.
Nonconventional luminophores have attracted extensive attention due to their unique photoluminescence (PL) properties, including excitation-dependent emission and persistent room temperature phosphorescence, and intermolecular interactions ...
Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations [0.03%]
基于高效声子计算的钌原子层沉积的温度窗口研究
Alexandr Fonari,Simon D Elliott,Casey N Brock et al.
Alexandr Fonari et al.
We investigate the use of first principles thermodynamics based on periodic density functional theory (DFT) to examine the gas-surface chemistry of an oxidized ruthenium surface reacting with hydrogen gas. This reaction system features in t...
The bulk photovoltaic effect in the one-dimensional interface of graphene/BN superlattices [0.03%]
石墨烯/BN超晶格一维界面的体光伏效应
Yue Gao,Wenli Zou,Chunmei Zhang
Yue Gao
Heterointerfaces serve as critical platforms for tailoring the bulk photovoltaic effect (BPVE), especially the one-dimensional (1D) interface, which often offers high densities of states, thus resulting in superior optical responses. Howeve...
Elucidating the impact of point defects on the structural, electronic, and mechanical behaviour of chromium nitride [0.03%]
点缺陷对氮化铬的结构、电子及力学行为影响的研究
Barsha Bhattacharjee,Emilia Olsson
Barsha Bhattacharjee
Defect engineering offers an important route to property tuning in hard coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue CrN2 remai...
Mechanism study on enhancing the combustion performance of aluminum with polyvinylidene fluoride [0.03%]
聚偏二氟乙烯增强铝燃烧性能的机理研究
Yajing Xun,Lijuan Yan,Yunlan Sun et al.
Yajing Xun et al.
As a key metal fuel in high-energy solid propellants, the improvement of the combustion efficiency of aluminum (Al) is the focus of current research. In order to optimize the combustion performance of Al, polyvinylidene fluoride (PVDF) was ...
Proton transfer across a four-membered hydrogen-bonded network is preferred over a six-membered hydrogen-bonded network: lactim-lactam vs. imine-amine photoisomerization [0.03%]
质子通过四个氢键网络的转移比通过六个氢键网络更易进行：乳酰姆-乳酰胺与亚氨-氨光异构化比较
Souvik Santra,Rintu Mondal,Nikhil Guchhait
Souvik Santra
In this study, the competitive lactim-lactam vs. imine-amine photoisomerization in two molecules, namely, 3-(benzo[d]thiazol-2-yl)pyridin-2-ol (BTPO) and 3-(1H-benzo[d]imidazol-2-yl)pyridin-2-ol (BIPO), is explored using steady-state and ti...
Insights into polarized Raman, infrared, and dielectric spectra of lead-free (Na0.5Bi0.5)ZrO3: a density functional theoretical investigation [0.03%]
关于无铅(Na0.5Bi0.5)ZrO3的拉曼、红外和介电特性的密度泛函研究的新见解
Manish Saha,Manish K Niranjan,Saket Asthana
Manish Saha
In this work, we present a DFT-based first-principles theoretical investigation of the lattice dynamics, electronic structure, and dielectric properties of the room-temperature phase of the Na0.5Bi0.5ZrO3 (NBZ) system. In particular, theore...
Intrinsic large valley polarization, perpendicular magnetic anisotropy, and piezoelectric polarization in multiferroic two-dimensional ferrovalley semiconductors [0.03%]
多铁二维ferrovalley半导体中的内在大型谷极化、垂直磁各向异性及压电极化
Shuixian Qu,Heng Gao,Jinkui Zhao et al.
Shuixian Qu et al.
Two-dimensional multiferroic ferrovalley semiconductors are promising candidates for next-generation electronic applications in data encoding and nonvolatile memory technologies. However, materials featuring coupled ferroic orders (ferroval...
Decomposition pathway and structural transformation of lithium nickel oxide in a high-delithiation state [0.03%]
高脱锂态下锂镍氧化物的分解路径和结构转变
Kui Meng,Jie Chen,Yanfei Chen et al.
Kui Meng et al.
Two critical challenges for nickel-rich materials are singlet oxygen evolution related to gassing/safety performance and irreversible phase transition associated with capacity fading. Therefore, it is significant to study the decomposition ...
Effect of non-metal atom adsorption on the electronic, magnetic, optical and HER properties of a Ga2O3 monolayer: a first-principles study [0.03%]
非金属原子吸附对Ga2O3单层的电子、磁、光学和HER性质的影响：从头算研究
Rongzhi Wang,Jin-Cheng Zheng
Rongzhi Wang
First-principles calculations have been carried out to explore the structural, magnetic, electronic, optical and HER properties of non-metal-adatom-functionalized Ga2O3 monolayers. All adatoms lead to enhanced metallicity, a wider optical a...