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1.
卢浩然  魏雅清  龙闰 《物理化学学报》2022,38(5):2006064-57
通常认为缺陷加速黑磷的非辐射电子-空穴复合,阻碍器件性能的持续提高。实验打破了这一认识。采用含时密度泛函理论结合非绝热分子动力学,我们发现P-P伸缩振动驱动非辐射电子-空穴复合,使纳米孔修饰的单层黑磷的激发态寿命比完美体系延长了约5.5倍。这主要归因于三个因素。一,纳米孔结构不但没有在禁带中引入深能级缺陷,而且由于价带顶下移使带隙增加了0.22 eV。二,除了带隙增加,纳米孔减小了电子和空穴波函数重叠,并抑制了原子核热运动,从而使非绝热耦合降低至完美体系的约1/2。三,退相干时间比完美体系延长了1.5倍。前两个因素战胜了第三个因素,使纳米孔结构激发态寿命延长至2.74 ns,而其在完美体系中约为480 ps。我们的研究表明可以制造合理数量和形貌的缺陷,如纳米孔,降低黑磷非辐射电子-空穴复合,提高光电器件效率。这一研究对于理解和调控黑磷和其它二维材料的激发态性质有重要意义。  相似文献   
2.
王晓慧  张平 《计算物理》2022,39(2):159-164
利用第一性原理分子动力学方法研究金属氢体系的非简谐效应, 给出金属氢的声子谱, 讨论金属氢声子谱的温度效应。计算得到氢的同位素氕、氘和氚的FCC相在非零温下的声子谱, 不同温度下的声子谱对比发现零温下3.6 TPa为热力学稳定的临界压强点, 而有限温度下(100 K)临界压强点降到2.8 TPa, 非简谐效应显著地改变了体系的结构稳定性和声子振动性质。  相似文献   
3.
位错是金属塑性变形普遍形式,对其可动位错演化特性与规律探寻并充分利用,将在金属强韧化提升中有着潜在基础前瞻性研究价值.本文基于分子动力学法对金属Al塑性变形的可动位错迁演特性展开研究,洞悉纳米压痕诱导的可动位错与孪晶界面间作用规律,揭示出金属强化微观机制,并分析单层孪晶界高度与多层孪晶界层间距对可动位错迁演、位错密度、硬度、黏着效应的影响.研究发现:高速变形下的金属非晶产生和密排六方结构的出现会协同主导Al基塑性变形,而孪晶界会阻碍可动位错滑移、诱导可动位错缠绕及交滑移产生,在金属承载提升中扮演了位错墙和诱导位错胞形成的微观作用.通过在孪晶界形成钉扎位错和限制位错迁移,在受限域形成高密度局域可动位错,显著强化了金属硬度和韧性,降低了卸载时黏附于探针表面的原子数.结果表明:Al基受载会诱导上表面局部非接触区原子失配斑出现;单层孪晶界高度离基底上表面距离减小时,位错缠绕和交滑移作用越明显,抗黏着效应也随之下降;载荷持续增加会诱驱孪晶界成为位错萌生处与发射源,并伴随塑性环的繁衍增殖.  相似文献   
4.
Shiheng Cui 《中国物理 B》2022,31(8):86108-086108
We report computer simulations on the oscillatory of CuZr metallic glasses at zero temperature with different shear amplitudes. In small system a homogenous shear deformation is found, while in large system an inhomogeneous shear deformation is found with a shear band formed. Concomitantly, spatial correlation of irreversible displacement exhibits an isotropic and exponential decay in the case of homogeneous deformation, whereas a mixed power-law and exponential decay in the case of anisotropic and inhomogeneous deformation. By projecting the azimuthal-dependent correlation function onto the spherical harmonics, we found a strong polar symmetry that accounts for the emerged shear band, and a weaker quadrupolar symmetry that accounts for the elastic filed generated by Eshelby inclusions. By this, we conclude that the anisotropy and decaying formula of the plastic correlation are dominated by the homogeneity or inhomogeneity for the deformation in the metallic glasses.  相似文献   
5.
Yandong Guo 《中国物理 B》2022,31(12):127201-127201
Controlling the spin transport at the single-molecule level, especially without the use of ferromagnetic contacts, becomes a focus of research in spintronics. Inspired by the progress on atomic-level molecular synthesis, through first-principles calculations, we investigate the spin-dependent electronic transport of graphene nanoflakes with side-bonded functional groups, contacted by atomic carbon chain electrodes. It is found that, by rotating the functional group, the spin polarization of the transmission at the Fermi level could be switched between completely polarized and unpolarized states. Moreover, the transition between spin-up and spin-down polarized states can also be achieved, operating as a dual-spin filter. Further analysis shows that, it is the spin-dependent shift of density of states, caused by the rotation, that triggers the shift of transmission peaks, and then results in the variation of spin polarization. Such a feature is found to be robust to the length of the nanoflake and the electrode material, showing great application potential. Those findings may throw light on the development of spintronic devices.  相似文献   
6.
Lin Lang 《中国物理 B》2022,31(12):126102-126102
High-entropy alloys (HEAs) and medium-entropy alloys (MEAs) have attracted a great deal of attention for developing nuclear materials because of their excellent irradiation tolerance. Herein, formation and evolution of radiation-induced defects in NiCoFe MEA and pure Ni are investigated and compared using molecular dynamics simulation. It is observed that the defect recombination rate of ternary NiCoFe MEA is higher than that of pure Ni, which is mainly because, in the process of cascade collision, the energy dissipated through atom displacement decreases with increasing the chemical disorder. Consequently, the heat peak phase lasts longer, and the recombination time of the radiation defects (interstitial atoms and vacancies) is likewise longer, with fewer deleterious defects. Moreover, by studying the formation and evolution of dislocation loops in Ni-Co-Fe alloys and Ni, it is found that the stacking fault energy in Ni-Co-Fe decreases as the elemental composition increases, facilitating the formation of ideal stacking fault tetrahedron structures. Hence, these findings shed new light on studying the formation and evolution of radiation-induced defects in MEAs.  相似文献   
7.
通过溶剂热反应成功合成出一种新型2D配位聚合物[Tb(1,4-bdc)1.5(phen)(H2O)]n(1)(1,4-H2bdc=对苯二甲酸;phen=菲咯啉)。对其进行了单晶X射线衍射、粉末X射线衍射、红外光谱、元素分析、荧光光谱表征。X射线衍射晶体学分析表明,配合物1结晶于三斜晶系P1空间群,2个相邻的Tb(Ⅲ)离子与4个1,4-bdc2-通过—O—C—O—桥联成双核单元,并进一步通过1,4-bdc2-桥联成二维层状结构。荧光实验证明配合物1可以通过荧光猝灭机制检测Fe3+,Ksv=8.39×103 L·mol-1,检测限为0.017μmol·L-1。  相似文献   
8.
We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol−1.  相似文献   
9.
Electropolymerization is one of the most important methodologies to synthesize and develop conducting polymers. The complexity of the polymerization mechanism, ion doping processes and structural defects are considered to be symbiotic and unavoidable, making the stagnant state and huge band gap with advanced interdisciplinary research fields and important applications in the last three decades. Herein, we provide a point of view into controlled electropolymerization by regioselective activation reactions of monomers, where self-dimerizations instead of self-electropolymerizations were utilized. The resulting dimers play a role in the connections between functional building blocks to form functional polymers on demand. This account highlights the typical findings in controlled electropolymerizations as a forum for discussing new opportunities in exploiting novel designs and applications.  相似文献   
10.
Ultrasound has been recognized as an exciting tool to enhance the therapeutic efficacy in tumor chemotherapy owing to the triggered drug release, facilitated intracellular drug delivery, and improved spatial precision. Aiming for a precise localized drug delivery, novel dendritic polyurethane-based prodrug (DOX-DPU-PEG) was fabricated with a drug content of 18.9% here by conjugating DOX onto the end groups of the functionalized dendritic polyurethane via acid-labile imine bonds. It could easily form unimolecular micelles around 38 nm. Compared with the non-covalently drug-loaded unimolecular micelles (DOX@Ph-DPU-PEG), they showed excellent pH/ultrasound dual-triggered drug release performance, with drug leakage of only 4% at pH 7.4, but cumulative release of 14% and 88% at pH 5.0 without and with ultrasound, respectively. The ultrasound responsiveness was attributed to the unique strawberry-shaped topological structure of the DOX-DPU-PEG, in which DOX was embedded in the skin layer of the hydrophobic DPU cores. With ultrasound, the DOX-DPU-PEG unimolecular micelles possessed enhanced tumor growth inhibition than free DOX but showed no obvious cytotoxicity on the tumor cells without ultrasound. Such feature makes them promising potential for precise localized drug delivery.  相似文献   
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