Structural Stability,Tunable Electronic,and Optical Properties of XSi2N4/Cs2SnI6 (X = Cr,Mo, W) Heterostructures: First-Principles Studies

Novel optoelectronic and photovoltaic devices are promising, exploiting MoSi₂N₄-based van der Waals (vdW) heterostructures. Herein, six vertical XSi₂N₄/Cs₂SnI₆ (X = Cr, Mo, W) heterostructures are constructed and the atomic structure, stability, and optoelectronic properties via first-principles calculations are investigated. The results of binding energies indicate that XSi₂N₄/SnI₄ is energetically favorable to be established compared to the XSi₂N₄/CsI. Computed charge density differences show that at the XSi₂N₄/SnI₄ interface, there is no significant charge migration or rearrangement, making it unsuitable for use in charge transport devices. It is worth noticing that the built-in electric field induced by electron transfer from CsI to the XSi₂N₄ layer prevents light-induced electron and hole recombination, thereby improving carrier lifetime. Furthermore, the CrSi₂N₄/CsI heterostructure exhibits a wider range of visible light absorption, demonstrating its potential for applications in photoelectronic devices. The electronic and optical properties of XSi₂N₄/Cs₂SnI₆ can be tuned through element substitution. The findings could provide useful guidance for designing XSi₂N₄/Cs₂SnI₆ photoelectronic and photovoltaic devices.     

Medium effect on dielectric relaxation behaviors of 4A zeolite bulk dispersion system

Dielectric spectra of 4A zeolite particles bulked in deionized water (4A/W) or cyclohexane (4A/C) were measured respectively under different temperatures, and two dielectric relaxations were found in both of 4A/W and 4A/C. Because of existence of water molecules in pores, both low and high frequency relaxation times (τ_LFR and τ_HFR) of 4A/Wdecreasedmore sharply than 4A/C with increasing temperature. According to the temperature dependence of τ_LFR and τ_HFR, the activation energies of Na⁺ interacting with framework under hydrated and dehydrated environments were calculated respectively, and the original properties of Na⁺ in dehydrated zeolite were obtained by analyzing the dielectric properties of 4A/C. Furthermore, a transient state of Na⁺ motion with temperature was found in 4A/C system.     

X-ray microscopy of novel thermoplastic/liquid crystalline polymer blends by mechanical alloying

Incorporation of liquid crystalline polymers (LCPs) into commodity polymers remains a challenge in the design of high-performance, low-cost polymeric blends. Blends of a thermoplastic polymer and a nematic LCP are produced here by mechanical alloying. Functionality sensitive X-ray microscopy reveals LCP dispersions as small as 100 nm in diameter. Intimate mixing remains upon subsequent melt processing, indicating that mechanical alloying is suited for applications such as recycling.     

苯并䓛盘状液晶:合成、柱状相和光物理性质

盘状液晶分子由稠环芳核和围绕的多条柔性链构成, 具有独特的自组装有序超分子结构、半导体性质和光学性质. 其可通过溶液或喷墨打印技术加工成为光电子薄膜器件, 具有低成本优势. 通过Suzuki-Miyaura交叉偶联和Scholl氧化环化策略, 合成了一系列新的具有苯并䓛结构的非对称酸酐、羧酸酯、酰亚胺和苯并咪唑稠环衍生物, 并对其液晶性和光物理性质进行了详细研究. 通过偏振光学显微镜(POM), 差示扫描量热法(DSC)和小角度X射线散射(SAXS)测试表明, 这些极性盘状化合物自组装堆积呈六方柱状(Col_hex)液晶相, 其中, 最宽的液晶温度范围达206 ℃. 官能团和共轭体系大小决定了相变温度和液晶范围. 荧光测试结果表明, 化合物溶液中绝对量子产率高达34%, 根据官能团不同, 这些化合物发蓝、绿和红光. 借助密度泛函理论(DFT)计算, 解释了该系列极性盘状液晶分子发光性质的差异. 基于本工作的合成方法, 从萘酸酐原料出发为构建结构多变、性质丰富的π-共轭(杂环)芳烃盘状液晶化合物提供了新途径.     

聚氨酯结构与径向分布的分子动力学模拟

采用分子动力学方法计算得到DHI-乙烯醇聚合体系统的结构和径向分布函数.讨论了系统结构和径向分布函数与温度和压力之间的关系.结果表明粘合系统的空间分布一般地随着温度和压力的增加而收窄,对增加聚氨酯系统的粘合性具有积极的意义.     

高阶Broer-Kaup(BK)方程组的新精确解

利用扩展齐次平衡法,我们得到了1+1维和2+1维高阶BK方程组新的孤子解和无穷多有理函数解,尤其是求出了初始值问题解的封闭形式.     

资产定价第一基本定理的拓扑描述

资产定价的第一基本定理是数量金融学中核心的定理之一 ,本文证明了在 L∞ 的弱 * 拓扑 σ(L∞ ,L1)中的凸集分离定理 ,并在此定理的基础上给出了没有无风险免费午餐的拓扑描述 ,证明了市场公平性与没有无风险免费午餐条件的等价性 ,从而重新证明了资产定价的第一基本定理 .     

助剂Cu、K对F-T合成铁基催化剂作用的表征研究

采用连续共沉淀和喷雾干燥技术相结合的方法制备了一组Cu、K助剂单独或同时加入的微球状Fischer-Tropsch（F-T）合成铁基催化剂,借助低温N2吸附、MES、XRD、H2-TPR、CO-TPR研究了Cu和K助剂对催化剂织构、还原性能以及还原和炭化过程中的物相变化的影响。结果表明,K助剂的加入能明显提高催化剂的比表面积和铁物相在催化剂中的分散程度,增加了Fe2O3与SiO2间的相互作用;当催化剂在H2和合成气中还原时,Cu助剂的加入有利于催化剂的还原和Fe3O4的生成,在CO中还原时,Cu助剂的加入则有利于α-Fe的生成和稳定化。在H2和合成气中,单独K助剂的加入会抑制催化剂的还原或炭化,而Cu和K助剂的同时加入在H2、CO和合成气下均可使催化剂的还原或炭化能力明显提高,表明Cu和K助剂间存在一定的协同作用。     

双层耦合介质中四边形图灵斑图的数值研究

采用双层线性耦合Lengyel-Epstein模型,在二维空间对简单正四边和超点阵四边形进行了数值分析.结果表明:当两子系统波数比N1时,随耦合强度的增大,基模的波矢空间共振形式发生改变,系统由简单六边形自发演化为结构复杂的新型斑图,除已报道的超六边形外,还获得了简单正四边和多种超点阵四边形,包括大小点、点线、白眼和环状超四边等斑图.当耦合系数α和β在一定范围内同步增大时,两子系统形成相同波长的Ⅰ型简单正四边;当α和β不同步增大时,由于两图灵模在短波子系统形成共振,系统斑图经相变发生Ⅰ型正四边→Ⅱ型正四边→超点阵四边形的转变;当系统失去耦合作用时,短波子系统波长为λ的Ⅰ型正四边斑图迅速失稳并形成波长为λ/N的Ⅰ型正四边,随模拟时间的延长,两子系统中不同波长的正四边均会经相变发生Ⅰ型正四边→Ⅱ型正四边→六边形的转变.