MgO高温高压特性及相变的第一性原理研究

应用第一性原理密度泛函理论计算了MgO在零温(0K)下和0~200GPa静水压范围内的晶体结构和弹性模量,以及B1、B4和B8相结构的MgO的声速随压力的变化。利用准简谐近似下的Debye模型,通过拟合三阶Birch-Murnaghan物态方程模拟了高温效应并对三个相在高温高压下的相稳定性做了研究。本工作的计算结果与前人的理论和实验结果符合较好,说明第一性原理结合准简谐Debye模型能够比较准确的模拟矿物如MgO在高温高压下的热力学性质。     

Boosting the performance of crossed ZnO microwire UV photodetector by mechanical contact homo-interface barrier

One-dimensional (1D) micro/nanowires of wide band gap semiconductors have become one of the most promising blocks of high-performance photodetectors. However, in the axial direction of micro/nanowires, the carriers can transport freely driven by an external electric field, which usually produces large dark current and low detectivity. Here, an UV photodetector built from three cross-intersecting ZnO microwires with double homo-interfaces is demonstrated by the chemical vapor deposition and physical transfer techniques. Compared with the reference device without interface, the dark current of this ZnO double-interface photodetector is significantly reduced by nearly 5 orders of magnitude, while the responsivity decreases slightly, thereby greatly improving the normalized photocurrent-to-dark current ratio. In addition, ZnO double-interface photodetector exhibits a much faster response speed (～ 0.65 s) than the no-interface device (～ 95 s). The improved performance is attributed to the potential barriers at the microwire—microwire homo-interfaces, which can regulate the carrier transport. Our findings in this work provide a promising approach for the design and development of high-performance photodetectors.     

低温外延生长平整ZnO薄膜

在较低温度下实现平整ZnO薄膜的生长有利于ZnO的可控p型掺杂以及获得陡峭异质界面。本文使用分子束外延方法,采用a面蓝宝石为衬底,在450 ℃下生长了一系列ZnO薄膜样品。在富氧生长的条件下,固定氧流量不变,通过调节锌源温度来改变锌束流,以此调控生长速率。样品的生长速率为40~100 nm/h。通过扫描电镜（SEM）表征发现：在高锌束流的生长条件下,样品表面有很多不规则的颗粒;降低锌的供应量后,样品表面逐渐平整。原子力显微镜（AFM）测试结果表明：样品的均方根表面粗糙度（RMS）只有0.238 nm,接近于原子级平整度。这种平整表面的获得得益于较低的生长速率,以及ZnO外延薄膜与a面蓝宝石衬底之间小的晶格失配。     

含嘧啶取代1,3,4-噁二唑(噻二唑)硫醚化合物的合成及抗菌活性研究

以2-甲基-4-氨基-5-氰基嘧啶为原料,通过水解、酯化、肼解、环化和醚化等步骤,合成了12个含1,3,4-噁二唑(噻二唑)取代嘧啶化合物。通过1H NMR、13C NMR、MS和元素分析进行结构确证。初步抑菌活性测试标明,化合物6f和6f'在50μg/m L时对油菜菌核病菌(S. sclerotiorum)、马铃薯晚疫病菌(P.infestans)、水稻纹枯病(T. cucumeris)、小麦赤霉病菌(G. zeae)具有中等抑制率,其活性与对照药剂醚菌酯相当。     

氦在方解石和文石中的扩散:基于第一性原理的研究

研究碳酸盐矿物中氦的扩散行为对理解地球脱气过程中的物理化学性质和动力过程具有重要意义。基于密度泛函理论研究了氦在方解石和文石矿物中的扩散机理,计算了氦在地表和地幔条件下的扩散路径、激活能和频率因子(v)。计算结果表明:氦在方解石中的扩散具有明显的各向异性,沿a(b)轴方向的扩散更快;文石呈现中等的各向异性,沿c轴的扩散速率低于a轴。在高压条件下,文石的激活能随压力的增大而增大。方解石晶体在[010]方向的封闭温度为–54～–25℃,沿[100]方向的封闭温度为–12～23℃。在地表条件下,氦在文石中的滞留能力比在方解石中强,与以往的实验研究结果一致。     

Robust free-space optical frequency transfer in time-varying link distances conditions

Future inter-satellite clock comparison on high orbit will require optical time and frequency transmission technology between moving objects. Here, we demonstrate robust optical frequency transmission under the condition of variable link distance. This variable link is accomplished by the relative motion of a single telescope fixed on the experimental platform to a corner-cube reflector(CCR) installed on a sliding guide. Two acousto–optic modulators with different frequencies are used to separat...     

Structural,elastic, and vibrational properties of phase H:A first-principles simulation

Phase H(MgSiO_4H_2), one of the dense hydrous magnesium silicates(DHMSs), is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at～ 30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at ～ 30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A_(P0)= 14.7%,A_(S0)= 21.2%(P2/m symmetry) and A_(P0)= 16.4%, A_(S0)= 27.1%(Pm symmetry) at 0 GPa, and increase to A_(P30)= 17.9%,A_(S30)= 40.0%(P2/m symmetry) and A_(P30)= 19.2%, A_(S30)= 37.8%(Pm symmetry) at 30 GPa. The maximum V P direction for phase H is [101] and the minimum direction is [110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.     

Elastic properties of CaCO_3 high pressure phases from first principles

Elastic properties of three high pressure polymorphs of CaCO_3 are investigated based on first principles calculations.The calculations are conducted at 0 GPa–40 GPa for aragonite, 40 GPa–65 GPa for post-aragonite, and 65 GPa–150 GPa for the P2_1/c-h-CaCO_3 structure, respectively. By fitting the third-order Birch–Murnaghan equation of state(EOS), the values of bulk modulus K_0 and pressure derivative K~'_0 are 66.09 GPa and 4.64 for aragonite, 81.93 GPa and 4.49 for post-aragonite, and 56.55 GPa and 5.40 for P2_1/c-h-CaCO_3, respectively, which are in good agreement with previous experimental and theoretical data. Elastic constants, wave velocities, and wave velocity anisotropies of the three highpressure CaCO_3 phases are obtained. Post-aragonite exhibits 25.90%–32.10% V_P anisotropy and 74.34%–104.30% V_S splitting anisotropy, and P2_1/c-h-CaCO_3 shows 22.30%–25.40% V_Panisotropy and 42.81%–48.00% V_S splitting anisotropy in the calculated pressure range. Compared with major minerals of the lower mantle, CaCO_3 high pressure polymorphs have low isotropic wave velocity and high wave velocity anisotropies. These results are important for understanding the deep carbon cycle and seismic wave velocity structure in the lower mantle.     

基于立方相MgZnO薄膜的高响应度深紫外探测器

在超过相变临界厚度的立方相Mg0.29Zn0.71O薄膜上制备了Au插指电极MSM结构探测器件,30 V偏压下的峰值响应度可达27.9 A/W(268 nm),对应的外量子效率为12900%。分析认为原位生长在立方相MgZnO薄膜上的极薄的结构相变层引入了高密度的界面态,在立方相薄膜表面电极接触中起到了降低势垒、减小耗尽层宽度、增强电极注入电子的能力的作用,使得器件形成高的光导增益。     

The structure and elasticity of phase B silicates under high pressure by first principles simulation

The structures and elasticities of phase B silicates with different water and iron(Fe) content are obtained by firstprinciples simulation to understand the effects of water and Fe on their properties under high pressure.The lattice constants a and b decrease with increasing water content.On the contrary,c increases with increasing water content.On the other hand,the b and c decrease with increasing Fe content while a increases with increasing Fe content.The decrease of M(metal)–O octahedral volume is greater than the decrease of SiO polyhedral volume over the same pressure range.The density,bulk modulus and shear modulus of phase B increase with increasing Fe content and decrease with increasing water content.The compressional wave velocity(V_p) and shear wave velocity(V_s) of phase B decrease with increasing water and Fe content.The comparisons of density and wave velocity between phase B silicate and the Earth typical structure provide the evidence for understanding the formation of the X-discontinuity zone of the mantle.