Crystal and Molecular Structure of Sulfadimethoxine,Polymorph III

Crystal structure of sulfadimethoxine, C₁₂H₁₄N₄O₄S, has been determined and refined to an R‐value of 0.043 using direct methods. It crystallizes in the triclinic space group P with a = 7.946(1), b = 9.330(1), c = 10.407(1)Å, α = 93.46(1), β = 95.43(1), γ = 114.62(1)° and Z = 2. The dihedral angle between the two six ‐ membered rings of the molecule is 77.6(8)°. Molecule adopts a gauche conformation about S8‐N11 bond with torsional angle of 60.0(2)°. The structure is mainly stable due to strong hydrogen bonds, amino nitrogen plays the role of donor in two different intermolecular hydrogen bonds where sulfonyl oxygen and pyrimidine nitrogen act as acceptor.     

Crystal structure of the quaternary alloy CuTaInSe3

The crystal structure of the quaternary compound CuTaInSe₃ belonging to the system (CuInSe₂)_1‐x(TaSe)_x with x= 0.5, was analyzed using X‐ray powder diffraction data. This material is isostructural with the CuFeInSe₃ compound, and crystallize in the tetragonal space group P42c (Nº 112), Z = 1, with unit cell parameters a = 5.7831(1) Å, c = 11.6227(4) Å, V = 388.71(2) ų. The Rietveld refinement of 18 instrumental and structural variables led to R_p = 8.0%, R_wp = 9.5%, R_exp = 6.3% and χ² = 1.5 for 4501 step intensities and 144 independent reflections. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Influence of substrate temperature on microcrystalline structure and optical properties of ZnTe thin films

ZnTe thin films were deposited onto well‐cleaned glass substrates kept at different temperatures (Ts = 303, 373 and 423 K), by vacuum evaporation method under the pressure of 10^–5 Torr. The thickness of the film was measured by quartz crystal monitor and verified by the multiple beam interferometer method. The structural characterization was made using X‐ray diffractometer with filtered CuKα radiation. The grain sizes of the microcrystallines in films increases with increase in substrate temperature. The strain (ε), grain size (D) and dislocation density (δ) was calculated and results are discussed based on substrate temperature. Optical behaviour of the film was analyzed from transmittance spectra in the visible region (400–800 nm). The optical transition in ZnTe films is direct and allowed type. The optical band gap energy shows an inverse dependence on substrate temperature and thickness. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

基于PECVD制备多晶硅薄膜研究

基于PECVD以高纯SiH4为气源研究制备多晶硅薄膜,在衬底温度550℃、射频(13.56MHz)电源功率为20W直接沉积获得多晶硅薄膜.采用X射线衍射仪(XRD) 和场发射扫描电子显微镜(SEM) 对多个样品薄膜的结晶情况及形貌进行分析,薄膜结晶粒取向均为<111>、<220>、<311>晶向.对550℃沉积态薄膜在900℃、1100℃时进行高温退火处理,硅衍射峰明显加强.结果表明,退火温度越高,退火时间越长,得到多晶硅薄膜表面晶粒趋于平坦,择优取向为<111>晶向,晶粒也相对增大.     

Surface Chemical Bonding States and Ferroelectricity of Pb(Zr0.52Ti0.48)O3 Thin Films

The surface chemical bonding states and the ferroelectric properties of sol‐gel deposited lead zirconate titanate [Pb(Zr_0.52Ti_0.48)O₃, PZT] thin films coated on (111)Pt/Ti/SiO₂/Si substrates were investigated. X‐ray photoelectron spectroscopy (XPS) was used to determine the oxidation state of the surface and the chemical composition as a function of depth in ferroelectric PZT thin layers. Values for the dielectric constant and dissipation factor at 1 kHz for the 300 nm‐thick film were 1214 and 0.014 for the film annealed at 520 °C, and 881 and 0.015 for a film annealed at 670 °C. Measured values for the remanent polarization (P_r) and coercive field (E_c), from polarization‐electric field (P‐E) hysteresis loops biased at 10 V at a frequency of 100 Hz, were 16.7, 14.4 μC/cm² and 60, 41.7 kV/cm for 520 °C and 670 °C. The leakage current density (J) was 72 and 96 nA/cm² at an applied field of 100 kV/cm. It was found that the bonding states of lead and oxygen in the surface regions could be correlated with the ferroelectric properties of the integrated thin layers.     

Crystal Structure of RbD2PO4.D2O: A new Hydrate Phase of KDP‐type Compounds

The mono‐hydrate phase as well as the water‐free RbD₂PO₄ (DRDP) is obtained by crystal growth from fully deuterated aqueous solution. Its crystal structure was determined by combined neutron and X‐ray single crystal diffraction. It consists of double layers of PO₄ tetrahedra with D₂O planes in between. The PO₄ groups are linked by fully ordered deuterium bonds O‐D‐O. RbD₂PO₄.D₂O dehydrates below 329(5)K and undergoes a phase transition to RbD₂PO₄ (DRDP).     

沉积温度对电沉积PbS薄膜结构和性能的影响

采用电沉积法在ITO导电玻璃表面沉积了PbS薄膜,并用X射线衍射仪(XRD)、原子力显微镜(AFM)以及傅立叶变换红外光谱仪(FT-IR)对薄膜的结构和光学性能进行了表征,研究了沉积温度对薄膜的相组成、显微形貌以及光学性质的影响.结果表明:在U=3 V,pH=2.5,T=60 ℃,沉积时间为20 min,加入EDTA作络合剂的情况下,可制备出沿(111)和(200)晶面取向生长的立方相PbS薄膜.薄膜显微结构均匀而致密,随着反应温度从20 ℃增加到60 ℃,薄膜内的压应力逐渐减小,禁带宽度也随着变小.所制备的微晶PbS薄膜的禁带宽度约为0.39 eV.     

沉积氧压对Bi1.5ZnNb1.5O7薄膜的结构和介电特性的影响

采用固相反应法合成具有焦绿石立方结构的Bi1.5ZnNb1.5O7(BZN)陶瓷靶材,采用脉冲激光沉积法在Pt/SiO2/Si(100)基片上制备立方BZN薄膜。研究了沉积氧压的变化对薄膜的结晶性能,微观形貌以及介电性能的影响。结果表明:沉积的BZN薄膜都呈现出立方焦绿石单相结构,但是薄膜的取向随氧压变化而变化。当沉积氧压为10 Pa时,薄膜的(222)晶面拥有最强的择优取向。随着氧压的升高,BZN薄膜的介电常数明显降低。在10 Pa氧压下沉积的BZN薄膜展示出介电可调特性为5%(500 kV/cm)。     

多晶Si薄膜表面金催化Si纳米线生长

以Au膜作为催化剂和大晶粒多晶Si薄膜为衬底,利用固-液-固生长机制,制备出直径在30～ 100 nm和长度为几百微米的高密度Si纳米线.实验研究了退火温度、生长时间和N2流量对Si纳米线生长的影响.结果表明,随着退火温度的升高,生长时间的延长和N2流量的增加,Si纳米线的长度和密度都显著增加.对不同生长时间下获得的Si纳米线样品进行了X射线衍射测量,结果显示随着生长时间的延长,多晶Si薄膜和表面的Au膜成分都在减少.光致发光谱则显示出弱的蓝光发射和强的红光发射特性,前者应是由非晶SiOx壳层中的氧空位发光中心引起,后者则应归因于Si纳米线芯部与非晶SiOx壳层之间界面区域附近中的Si =O双键态或非桥键氧缺陷中心.     

退火对电弧离子镀制备的ZnO薄膜的影响

采用阴极电弧离子镀在Si、Al2O3以及玻璃衬底上制备出具有择优取向的ZnO薄膜,并对其进行退火处理.利用X射线衍射仪(XRD)、扫描电子显微镜(SEM)、光致发光光谱(PL)、紫外-可见光光谱仪对ZnO薄膜的结构、表面形貌和光学性能进行分析.XRD结果表明,所制备的ZnO薄膜具有很好的ZnO(002)择优取向,退火使ZnO(002)衍射峰向高角度方向偏移.SEM结果表明,随着退火温度升高,表面晶粒由隆起的山脉或塔状变为平面状,晶粒002面呈六边状.PL谱结果表明,随着退火温度的升高,紫外发光峰强度逐渐增强,可见光发光峰强度逐渐相对减弱.紫外可见光透过谱结果表明,退火使可见光透过率增高,光学带隙发生红移.     

纳米Ge薄膜的制备及光致发光特性研究

采用直流磁控溅射技术在不同生长温度制备了一系列的Ge薄膜.应用拉曼散射、X射线衍射、光致发光等技术表征薄膜的结构.结果表明:Ge薄膜的结晶温度约为380℃,并且随着生长温度的升高,Ge的结晶性变好,晶粒长大;对不同尺寸Ge薄膜的光致发光研究表明:随着纳米Ge晶粒尺寸的减小,光致发光峰的相对强度逐渐增强,且发光峰位发生蓝移.用有效质量近似模型讨论了量子尺寸效应和介电限域效应对纳米Ge颗粒发光特性的影响.     

Excitation intensity and temperature‐dependent photoluminescence and optical absorption in Tl4Ga3InSe8 layered crystals

Photoluminescence (PL) spectra of Tl₄Ga₃InSe₈ layered crystals grown by Bridgman method have been studied in the wavelength region of 600‐750 nm and in the temperature range of 17‐68 K. A broad PL band centered at 652 nm (1.90 eV) was observed at T = 17 K. Variations of emission band has been studied as a function of excitation laser intensity in the 0.13 to 55.73 mW cm^‐2 range. Radiative transitions from donor level located at 0.19 eV below the bottom of conduction band to shallow acceptor level located at 0.03 eV above the top of the valence band were suggested to be responsible for the observed PL band. From X‐ray powder diffraction and optical absorption study, the parameters of monoclinic unit cell and the energy of indirect band gap were determined, respectively. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Temperature and excitation intensity tuned photoluminescence in Tl4GaIn3S8 layered single crystals

Photoluminescence spectra of Tl₄GaIn₃S₈ layered crystals grown by Bridgman method have been studied in the wavelength region of 500–780 nm and in the temperature range of 26–130 K with extrinsic excitation source (λ_exc = 532 nm), and at T = 26 K with intrinsic excitation source (λ_exc = 406 nm). Three emission bands A, B and C centered at 514 nm (2.41 eV), 588 nm (2.11 eV) and 686 nm (1.81 eV), respectively, were observed for extrinsic excitation process. Variations in emission spectra have been studied as a function of excitation laser intensity in the 0.9‐183.0 mW cm^–2 range for extrinsic excitation at T = 26 and 50 K. Radiative transitions from the donor levels located at 0.03 and 0.01 eV below the bottom of the conduction band to the acceptor levels located at 0.81 and 0.19 eV above the top of the valence band were proposed to be responsible for the observed A‐ and C‐bands. The anomalous temperature dependence of the B‐band peak energy was explained by configurational coordinate model. From X‐ray powder diffraction and energy dispersive spectroscopic analysis, the monoclinic unit cell parameters and compositional parameters of Tl₄GaIn₃S₈ crystals were determined, respectively. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Mg掺杂对ZnO薄膜结构与磁性的影响

采用脉冲激光沉积(PLD)方法在单晶Si(100)衬底上制备Zn1-xMgxO薄膜,研究了退火温度和氧压对Zn1-xMgxO薄膜的结构和磁性的影响.结果表明,Mg掺入量影响ZnO结构相变,当x≥0.25时,Zn1-xMgxO薄膜由六角纤锌矿结构变为立方结构,同时磁性增强.随着氧压的增大和后续退火温度的升高,都会使饱和磁化强度(Ms)呈先增大后减小的趋势.分析表明磁性的变化都与样品中的表面缺陷浓度有关.     

Preparation of Nd:Y3Al5O12 nanocrystals by low temperature glycol route

Y₃Al₅O₁₂, yttrium aluminum garnet (YAG) single crystals are extensively used as host materials for solid‐state lasers. The materials in nano sizes are of immense importance due to their fascinating physical and chemical properties. Nanocrystals of Nd doped YAG were synthesized by low temperature glycol route. This method consists of a mixing of nitrates in an aqueous media at reasonably low temperatures. The Nd doping concentration was optimized and kept at 2 mol%. The prepared material was annealed at different temperatures. Single phase Nd:YAG nanocrystals were obtained at 850 °C. The prepared nanocrystals were characterized by XRD, SEM and TEM techniques for the crystalline phase, crystalline size and structure. The crystalline sizes were obtained in the range of ∼20–30 nm. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

PbI2多晶膜的制备及其晶体结构

采用电子束蒸发法制备PbI2多晶膜,研究了制备条件对沉积速率和晶体结构的影响.结果表明,源-衬间距和衬底温度对沉积速率的影响不具单调性,沉积速率随源-衬间距增大、衬底温度升高呈波动起伏.不同条件下制备的PbI2膜均属六方结构,但结晶质量和择优生长晶面存在差异.实验发现,随着膜层厚度增大,样品的结晶质量提高,当膜厚超出某一临界值,其结晶质量出现明显的下降.同时,随着衬底温度升高,PbI2膜的择优生长方向由80 ℃的(110)晶面转变为120 ℃的(001)晶面,且高级次(002)、(003)、(004)晶面的衍射峰逐渐增强,样品的c轴择优取向生长更加明显.综合以上,在电子枪束流25 mA、电压6.5 kV,源-衬间距30 cm、衬底温度160 ℃的条件下,采用电子束蒸发制备的PbI2多晶膜具有最佳的结晶性能.     

CdS纳米晶颗粒薄膜的制备及其光学特性研究

采用化学浴沉积法,以CdCl2·H2O、CS(NH2)2、NH4Cl、NH3·H2O和去离子水作为反应前驱物,在不同的氨水浓度下制备CdS纳米晶颗粒薄膜.通过扫描电镜、X射线衍射、X射线能量色散谱、紫外-可见光透射光谱、椭圆偏振光谱等方法,研究了反应前驱物中氨水浓度对CdS纳米晶颗粒薄膜的表面形貌、晶体结构、S/Cd原子比、光透过率、光学带隙、折射率、消光系数和光学吸收边等物理性能的影响.结果表明:反应前驱物中氨水浓度在0.4～1.0mol/L范围内,可以在衬底上形成均匀致密的CdS纳米晶颗粒薄膜.随着氨水浓度的增加,CdS纳米晶的平均晶粒尺寸逐渐减少,S/Cd原子比逐渐增加,由富Cd型转变为富S型,禁带宽度逐渐增加.在500～1000 nm波段内,折射率的平均值为1.75;消光系数k小于0.07.     

射频功率对富硅-氮化硅薄膜结构及性质影响

采用等离子体增强化学气相沉积法,以SiH4、NH3和N2为反应气源,通过改变射频功率制备富硅-氮化硅薄膜材料.利用傅里叶变换红外吸收光谱,紫外-可见光透射光谱,扫描电镜等对薄膜材料结构与性质进行表征.实验表明,随着射频功率的逐渐增加,薄膜光学带隙缓慢减小、有序度增加,薄膜材料中的Si-H键、N-H键缓慢减小,Si-N键增多.分析结果发现,适量的增加射频功率有利于提高样品反应速率,使薄膜有序度增加,致密性增强,提高薄膜质量,但过高的射频功率会使薄膜质量变差.     

Ag掺杂ZnO薄膜结构和光学特性研究

采用脉冲激光沉积技术制备出了Ag掺杂的ZnO薄膜.研究了Ag含量、衬底温度及氧压对ZnO结构和光学性能的影响.结果表明:Ag以替位形式存在于ZnO晶格中,Ag掺杂浓度较低时,样品具有高度c轴择优取向.衬底温度越高,薄膜的结晶质量越好,光学带隙越接近纯ZnO的带隙,而其紫外荧光峰在衬底温度为300 ℃时最强.氧压为10 Pa时,薄膜的结晶质量最好,紫外峰最强,其带隙则随氧压的增大呈先变窄后加宽的趋势.