Structural and spectroscopic properties of small Pun （n= 2-5） molecules

The equilibrium structures and the electronic, spectroscopic and thermodynamic properties of small Pu_n (n=2-5) molecules are systematically investigated using the methods of general gradient approximation (GGA) of density functional theory (DFT). The results show that the bond length of the lowest-energy structure of Pu₂ is 2.578 AA. The ground state structure of Pu₃ is a triangle with D_3h symmetry, whereas for Pu₄, the ground state structure is a square (D_4h) and the spin polarization of 16 for molecule Pu₅ with square geometry (D_4h) is the most stable structure. For the ground state structures, the vibrational spectra as well as thermodynamic parameters are worked out. In addition, the values for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) along with the energy gap of all the Pu_2-5 structures are presented. The relevant structural and chemical stabilities are predicted.     

衬底温度对非极性ZnO薄膜结晶性能和发光特性的影响

采用金属有机化学汽相沉积(MOCVD)设备在LiGaO2(100)衬底上制备了结晶性能良好的非极性ZnO薄膜.研究了衬底温度对ZnO薄膜结晶性能的影响.X射线衍射(XRD)分析结果表明在衬底温度为500℃时可以获得高质量的(1100)晶面取向的非极性ZnO薄膜.采用原子力显微镜(AFM)观察ZnO薄膜的表面形貌及晶体尺...     

Nd,Ce共掺YAG透明陶瓷的制备及其光谱性能研究

采用固相反应真空烧结法首次制备出Nd3+和Ce3+的掺杂浓度分别为1.0 at;和0.3 at;,Nd、Ce共掺YAG透明陶瓷,并对样品的相结构、显微结构、光学透过率和光谱性能进行了表征.结果表明,Nd3+和Ce3+都进入了YAG 晶格,样品的平均晶粒尺寸约为5 μm,1.5 mm样品的光学透过率除吸收带外基本都在75 at;以上.采用 467 nm 的激发源对样品Ce3+的5d能级进行激发,Ce3+通过对Nd3+的能量转移,实现了Nd3+的近红外发射,主荧光发射峰位于在1064 nm处,荧光寿命为256 μs.     

Yb~(3+),Ho~(3+)共掺氧化钇透明陶瓷的制备及其性能

研究了共沉淀法制备Yb/Ho∶Y2O3纳米粉末及其透明陶瓷的烧结工艺,采用Y(NO3)3、Yb(NO3)3和Ho(NO3)3的混合溶液为母盐溶液,以氨水为沉淀剂,在不同pH值下,用共沉淀法制备得到了碱式硝酸盐前驱体沉淀。1100℃煅烧2h得到Yb/Ho∶Y2O3纳米粉末。采用0.5wt%的TEOS(正硅酸四乙酯)为添加剂,1700～1850℃真空烧结15～25h后,得到了Yb/Ho∶Y2O3透明陶瓷。     

异质衬底上HVPE法生长GaN厚膜的研究进展

氮化镓基(GaN)光电器件的快速发展,对GaN的质量提出更高的要求,同质外延可以避免由于失配引起的缺陷,厚膜生长是解决GaN体材料生长困难的有效手段.氢化物气相外延(HVPE)是目前最普遍的制备氮化镓厚膜的方法.衬底对于GaN厚膜的影响不可忽视,本文总结了在蓝宝石、碳化硅和铝酸锂衬底上制备GaN厚膜的研究进展,讨论了今后的研究方向.     

多铁性材料的应变调控

多铁性材料是一种同时具有铁电、铁弹、铁磁等两种或者两种以上“铁性”的材料,可以通过多种序参量的耦合产生新的效应,在电子信息、传感、存储、无线网络等领域具备广阔的应用前景。当前在室温下具有强磁电耦合效应的多铁性材料仍然是学者们研究的重点,但基于多铁材料的器件还没有实现应用。应变工程是一种可以有效影响多铁材料物理性质的调控手段,通过晶格与电子、自旋、轨道等的相互作用来影响材料的电、磁、光、声等物理特性,因此通过应变调控多铁性薄膜结构和性能,受到了研究人员的广泛关注。本文通过调研多铁性材料中应变工程的研究,总结了应变调控手段及其对材料物理性能的影响,期望为多铁性材料的研究和发展提供研究思路。     

La∶BiFeO3/Bi0.5(Na0.85K0.15)0.5TiO3纳米复合薄膜的铁电特性

采用脉冲激光沉积技术(pulsed laser deposition,PLD),在Pt/Ti/SiO2/Si基片上制备了La0.1Bi0.9FeO3(BFO),Bi0.5(Na0.85K0.15)0.5TiO3(BNKT)和BFO/BNKT纳米复合薄膜.结果表明,复合薄膜的铁电特性比单层的BFO、BNKT薄膜有所增强.利用压电力显微镜(piezoresponse force microscopy,PFM)观察到了铁电畴.由于畴结构内部矫顽力分布不均匀,导致极化反转随时间改变,疲劳测试结果也证实了该结论.随着转换周期的增加,极化随之增强.运用PFM测量了纳米级的压电响应,同样证实了BFO/BNKT复合薄膜中的畴反转现象.     

Growth and characterization of high-quality Mn-doped LiAlO_2 single crystal

<正>The growth of a Mn-doped LiAlO_2 single crystal by the Czochralski(CZ) method and the characterization of its spectroscopy and thermoluminescence(TL) are presented.The X-ray rocking curve and chemical etching analysis show that the as-grown crystal has good crystallinity.The full-width at half-maximum (FWHM) of the LiAlO_2(200)ωrocking curve is 23.2 arcsec and the etching pits density of the(100) plane is(1.6-4.0)×10~4 cm~(-2).The transmission spectrum indicates that the crystal is highly transparent in the 200-1500-nm wavelength range.The emission spectrum of the crystal consists of a peak around 579 nm when excited with 428-nm light.The TL spectra show that the LiAlO_2:Mn crystal has glow peaks at 150 and 172℃.The change of TL characteristics of the crystal before and after thermal annealing in the air is discussed,and the effect of annealing and irradiation on the evolution of defect types is analyzed.     

The structural and spectroscopic properties for uranium oxides

The equilibrium structures, the charge population, and the spectroscopic properties of UO, UO 2 , UO 3 , and U 2 O 3 molecules are systematically investigated using the density functional theory (DFT) with the method of generalized gradient approximation (GGA). The bond lengths and the vibrational frequencies of the ground states of UO, UO 2 , and UO 3 molecules are all in agreement with available experimental data. For U 2 O 3 molecules, our calculations indicate that the ground state of the U 2 O 3 molecule is an X 7 A ′ 1 state with D 3h (trigonal bipyramid) symmetry (R 1 (U–O)=0.2113 nm, R 2 (U 1 –U 2 )=0.2921 nm, ∠U 1 OU 2 = 87.5 , dihedral angle Θ(U,O 1 ,O 2 ,O 3 )=62.40 ). The harmonic frequency, the IR intensity and the spin density of the U 2 O 3 molecule are all obtained for the first time in theory. For the ground state of U 2 O 3 molecules, the vibrational frequencies are 178.46 (A ′ 1 ), 276.79 (E ′′ 1 ), 310.77 (E ′ 1 ), 396.63 (A ′′ 2 ), 579.15 (E ′ 1 ), and 614.98 (A ′ 1 ) cm 1 . The vibrational modes corresponding to the IR maximum peaks are worked out for UO 3 and U 2 O 3 molecules. Besides, the results of Gophinatan–Jug bond order indicate that UO, UO 2 , and UO 3 molecules possess U=O double bonds and that the U 2 O 3 molecule possesses U–O single bonds and a U–U single bond.     

层状二硫化钼纳米材料的研究进展

二硫化钼由于具有合适的层间间距、间隙可调、较高的机械强度、比较稳定的化学性质等,引起了国内外科研人员的高度重视,成为下一代光电子器件的理想材料.它被广泛应用于各种领域,如太阳能电池、光电探测器、场效应晶体管、传感器、存储器等.本文综述了二硫化钼的最新进展,主要包括二硫化钼的晶体结构、能带结构和光学性质,介绍了二硫化钼的制备方法,总结了表征二硫化钼结构的方法,归纳了层状二硫化钼在光电子器件以及微电子器件等领域的制备与应用,最后提出了该研究领域的挑战与机遇.