衬底温度对电子束蒸发ZnS薄膜结构和光学特性的影响

采用电子束蒸发法在不同衬底温度下,150℃、200℃、250℃和300℃,制备了ZnS薄膜;用X射线衍射仪、原子力显微镜、膜厚仪和紫外-可见光-近红外分光光度计分别表征ZnS薄膜的晶体结构、表面形貌和光学特性;并分析了不同衬底温度对薄膜的结构和光学特性的影响.结果表明:在硅衬底上制备的ZnS都为多晶薄膜,具有闪锌矿β-ZnS结构;随衬底温度升高呈(111)晶面高度择优取向,平均晶粒尺寸有所增大,内应力、位错密度、折射率和吸收系数有所减小,禁带宽度随之增大;衬底温度为300℃时制备的薄膜表面均匀致密,呈现较优的结构和光学性能.     

H2流量对直流磁控溅射制备a-Si∶H薄膜微观结构及光学性能的影响

采用直流磁控溅射法在不同H2流量的条件下制备了a-Si∶H薄膜,研究了H2流量对薄膜微观结构以及光学性能的影响.结果表明:随H2流量的增加,a-Si∶H薄膜的沉积速率有所下降,但其原子排列的有序度上升,并出现了细小的纳米晶粒,使得薄膜的无序结构得到了一定改善.同时,薄膜的光学性能也表现出明显变化,其中透过率持续上升,而光学带隙则呈现出先增大后减小的趋势.最终得到制备a-Si∶H薄膜的最优H2流量为15 sccm.     

绒面结构ZnO薄膜及其表面处理

本文制备出(110)峰取向的绒面结构MOCVD-ZnO:B薄膜并提出CH3COOH湿法刻蚀的表面处理技术.研究表明,绒面结构ZnO:B薄膜具有"类金字塔"晶粒形状;处理前后ZnO:B薄膜的微观结构,方块电阻和光学性能变化不大.适当的表面处理有助于使薄膜表面趋于柔和,有望改善ZnO/Si界面特性,从而应用于μc-Si薄膜太阳电池.     

铌酸钾锂铁电薄膜的脉冲激光沉积与光学性能

以K2CO3、Li2CO3和Nb2O5为原料,采用固相反应法制备了铌酸钾锂陶瓷;以此为靶材,采用脉冲激光沉积技术在石英玻璃上沉积了铌酸钾锂薄膜,系统研究了沉积温度对铌酸钾锂薄膜组成与结构的影响.利用X射线衍射、拉曼光谱等测试手段对薄膜的结构进行表征,通过紫外一可见光分光光度计测试薄膜的光学透过率.结果表明:所制备的铌酸钾锂靶材结构致密;在衬底温度为700℃、氧分压10 Pa的条件下可以制备纯的铌酸钾锂薄膜,所得到的多晶薄膜呈(310)取向;光学性能测试显示所制备的铌酸钾锂薄膜在可见光范围内的光学透过率为90;左右.     

液相沉积法制备(004)取向的TiO2薄膜

采用液相沉积法(LPD)制备二氧化钛薄膜,探索pH值对二氧化钛薄膜样品成份、结构和性能的影响,利用XRD、FESEM、UV等方法对薄膜的结构、形貌以及光学特性进行表征.结果表明LPD制备的二氧化钛薄膜为锐钛矿相,可见光透过率高达80;,具有明显的(004)取向;薄膜的结构和光学特性依赖沉积液pH值,pH=2.03时所制备的薄膜取向性最佳,柱状晶粒排列整齐.     

在脉冲纳米锌晶种上水热合成ZnS薄膜及其光学性能研究

用水热法在脉冲电沉积纳米Zn晶种的衬底上,制备了ZnS薄膜.利用XRD、SEM、EDS对ZnS薄膜结构进行了表征,通过UV、PL研究了ZnS薄膜的光学性质.结果表明,Zn晶种的存在、形貌控制剂(5-磺基水杨酸)的添加对ZnS薄膜显微形貌有重大影响.所制备出的ZnS薄膜为沿(106)晶面生长的六方纤锌矿结构,薄膜组成均匀而致密,光学禁带宽度变宽,发蓝紫光.     

预制层衬底加热对Cu2ZnSnS4薄膜性能的影响

本文采用二步法制备Cu2ZnSnS4(CZTS)薄膜,首先通过真空热蒸发制备CuZnSn (CZT)预制层,其衬底加热温度分别为20℃、50℃、75℃和100℃,然后对所制备的CZT预制层在400℃下硫化60 min,从而制备出CZTS薄膜.利用XRD、Raman、SEM、反射谱和透射谱对所制备的CZTS薄膜进行了表征,实验结果表明,预制层衬底加热温度对CZTS薄膜结构与光学特性有很大影响,在衬底加热50℃时制备预制层硫化后所得CZTS薄膜具有高的结晶度、致密均匀的薄膜表面和最佳1.5 eV光学带隙.此外,与衬底未加热制备预制层在500℃和90 min最佳硫化条件下所制备的高纯CZTS薄膜相比,在50℃预制层衬底加热条件下所制备CZTS薄膜具有更好地结晶质量、更低的硫化温度和更短的硫化时间,这种现象表明衬底加热制备金属预制层利于更高品质CZTS薄膜的制备,可有效的降低硫化温度和缩短硫化时间,当前的研究结果为在低温下实现高质量CZTS薄膜的制备提供了一种有效的途径.     

溅射功率对射频磁控溅射制备非晶In-Ga-Zn-O薄膜的影响

采用射频磁控溅射法在室温玻璃衬底上成功地制备出了铟镓锌氧(In-Ga-Zn-O)透明导电薄膜.研究了不同溅射功率对In-Ga-Zn-O薄膜结构、电学和光学性能的影响.X射线衍射(XRD)表明,在80～150 W溅射功率范围内In-Ga-Zn-O薄膜为非晶结构.随着溅射功率的增加,生长速率成线性增加,电阻率逐渐降低.透射光谱显示在350 nm附近出现较陡的吸收边缘,说明In-Ga-Zn-O薄膜在以上溅射功率范围内具有良好的薄膜质量.光学禁带宽度随着溅射功率增加而减小.In-Ga-Zn-O薄膜在500～800nm可见光区平均透过率超过90;.     

衬底温度对氧化锌薄膜微结构及光学性能的影响

衬底温度是磁控溅射法制备氧化锌薄膜中一个非常重要的工艺指标,探索衬底温度对氧化锌薄膜微结构及光学性能的影响对制备环保型高质量氧化锌紫外屏蔽材料具有重要意义。以质量分数99.99%的氧化锌陶瓷靶为溅射源,利用射频磁控溅射技术在石英衬底上沉积了氧化锌紫外屏蔽薄膜,通过X射线衍射仪、薄膜测厚仪、紫外-可见分光光度计、荧光分光光度计进行测试和表征,研究了不同衬底温度对ZnO薄膜微结构及光学性能的影响。实验结果表明:制备所得薄膜均为六角纤锌矿结构,具有沿(002)晶面择优取向生长的特点,其晶格常数、晶粒尺寸、透过率、光学能隙、可见荧光、结晶质量等都与衬底温度密切相关,当衬底温度为250 ℃,溅射功率160 W,氩气压强0.5 Pa,氩气流速8.3 mL/min,沉积时间60 min时,所得氧化锌薄膜样品取向性最好,晶粒尺寸最大,薄膜结构致密,具有良好的光学性能和结晶质量。     

蓝宝石衬底上磁控溅射法室温制备外延ZnO薄膜

在室温条件下,采用磁控溅射方法在蓝宝石(0001)衬底上制备了外延的ZnO薄膜.采用原子力显微镜(AFM)、X射线衍射仪(XRD)、可见-紫外分光光度计系统研究了ZnO薄膜微观结构和光学特性.AFM测量结果表明ZnO薄膜具有较为均匀的ZnO晶粒,表面平整,具有较小的均方根粗糙度(0.9 nm);X射线衍射结果表明制备的ZnO薄膜为具有六角纤锌矿结构的外延薄膜;光学透射谱显示样品在可见光范围内具有较高的透过性,并在370 nm附近出现一个较陡的吸收边,表明在室温下制备出了具有较高质量的ZnO薄膜.     

Triethyl ammonium salt of O,O′-bis(p-tolyl)dithiophosphate, [Et3NH]+[(4-MeC6H4O)2PS2]−

Triethyl ammonium Salt of O,O′-bis(p-tolyl)dithiophosphate and O,O′-bis(m-tolyl)dithiophosphate have been obtained by reaction of p- and m-cresol, respectively with P₂S₅ in toluene and have been characterized by elemental analysis, IR, ¹H and ³¹P NMR spectroscopy. The molecular structure of O,O′-bis(p-tolyl)dithiophosphate has been determined. Crystal data: [Et₃NH]⁺[(4-MeC₆H₄O)₂PS₂]⁻: Monoclinic, P2₁/c, a=15.2441(9) ?, b=10.415(2) ?, c=3.9726(9) ?, β=91.709(7)°, V=2217.5(1) ?⁻³, Z=4.Supplementary materials Additional material available from the Cambridge Crystallographic Data Centre (CCDC no. 600927 for [Et₃NH]⁺[(4-MeC₆H₄O)₂PS₂]⁻ comprises the final atomic coordinates for all atoms, thermal parameters, and a complete listing of bond distances and angles. Copies of this information may be obtained free of charge on application to The Director, 12 Union Road, Cambridge CB2 2EZ, UK (fax: +44-1223-336033; email: deposit@ccdc.cam.ac.uk or www:http://www.ccdc.cam.ac.uk).     

First-principles coexistence simulations of supercooled liquid silicon

We perform first-principles coexistence simulations of the low-density and the high-density phases of supercooled liquid silicon and find a negative slope for the coexisting line in the temperature-pressure plane. Electron density maps and electron-localization function plots of the two phases of silicon show marked differences. The calculated differences suggest more localized electrons in the low-density liquid compared to the high-density liquid, coming from an increased population of covalent bonds, which further explain the calculated negative slope in the two phase coexistence regime. This is consistent with the presence of a pseudo-gap in low-density liquid silicon, absent in the high-density liquid which shows a metallic behavior.     

CTAB与SDBS对碳酸锶粒子生长形态调控及机理研究

以表面活性剂CTAB和SDBS为化学添加剂,采用化学共沉淀法对碳酸锶晶体的生长形态进行调控,成功地制备出了实心的树枝状和花瓣为空心的花状碳酸锶粉体,并用X射线衍射(XRD)、扫描电子显微镜(SEM)和傅里叶变换红外光谱(FT-IR)等分析手段对样品进行了表征;最后重点对化学添加剂可能产生的影响机理进行了初步的探讨.结果表明,CTAB和SDBS在晶体生长的过程中能起到显著的影响作用,两者对粒子分散性能的作用效果相反,而且后者对晶体(013)和(213)晶面表面能降低的贡献明显大于前者.     

Crystal structures of thecis andtrans isomers of dithiahexahydro[3.3]metacyclophane

Structures of both thecis andtrans isomers of dithiahexahydro[3.3]metacyclophane, ?C₆H₄?CH₂SCH₂?C₆H₁₀?CH₂SCH₂?, have been determined, wherecis andtrans refer to the attachments to the cyclohexane ring. Thecis form crystallizes in the monoclinic space groupP2₁/c witha=8.4299(11)Å,b=21.772(2)Å,c=8.9724(13)Å, β=116.574(11)^o, andZ=4. Thetrans isomer packs into the monoclinic space groupP2₁ witha=8.159(16)Å,b=10.185(5)Å,c=9.558(2)Å, β=112.435(18)^o, andZ=2. The cyclohexane ring of thecis isomer is in the chair conformation, while the cyclohexane of thetrans isomer is found in a twisted boat conformation.     

Crystal structure of Zn4Na(OH)6SO4Cl·6H2O

The structure of Zn₄Na(OH)₆SO₄Cl·6H₂O, a secondary mineral from Hettstedt, Germany, was determined by single-crystal X-ray diffraction. The crystals are hexagonal,a=8.413(8),c=13.095(24) Å, space group $P\bar 3$ , Z=2. The structure was refined to R=0.0554 and R_w=0.0903 for 970 reflections with I≥3σ(I). The structure can be described as zinc hydroxide layers perpendicular toc, from which sulfates and chlorides extend. The layers are held together by a system of hydrogen bonds involving hexaaquo Na⁺ ions which occupy the interlayer space.     

Crystal structures of the cis and trans isomers of a tetrathia[3.3.3.3]cyclophane

Both the cis and trans isomers of 3,11,18,26-tetrathiatricyclo[26.2.2.1^5,9.2^13,16.1^20,24] hexatriaconta-5,7,9,20,22,24-hexene have been prepared and structurally characterized. Each of these centrosymmetric tetrathia dimers includes two cyclohexane rings in chair conformations with either 1,4-cis or 1,4-trans bonding and two meta-substituted benzene rings. The cis isomer packs into the monoclinic space group P2₁/a with a = 10.485(3)Å, b = 10.3956(18)Å, c = 14.1343(10)Å, = 105.200(13)°, Z = 2 and refined to an R factor of 0.046. The trans isomer crystallizes in the monoclinic space group P2₁/c with a = 10.7217(12)Å, b = 5.6797(7)Å, c = 25.415(5)Å, = 96.001(12)°, Z = 2 and refined to an R factor of 0.043. In the cis structure each benzene ring faces a cyclohexane ring while in the trans structure the cyclohexane rings face one another.     

Synthesis and Crystal Structure of 5-[2-(6-bromonaphthalenyloxymethyl)]-3-(4-morpholinomethyl)-1,3,4-oxadiazole-2(3<Emphasis Type="Italic">H</Emphasis>)-thione

Abstract  The title compound, C₁₈H₁₈BrN₃O₃S, a derivative of 1,3,4-oxadiazole, crystallizes in the triclinic space group P-1 with unit cell parameters a = 6.8731(3), b = 8.9994(4), c = 15.7099(6) ?, α = 92.779(3)°, β = 130.575(3)°, γ = 107.868(4)°, Z = 2. The dihedral angle between the mean planes of the planar naphthyl and morpholine (chair) rings with the planar oxadiazol ring is 50.1(8) and 76.8(6)°, respectively. The planar naphthyl ring is twisted 52.2(5)° with the mean plane of the morpholine ring. A group of four intermolecular close contacts are observed between a bromine atom and hydrogen atoms from the closely packed naphthyl, morpholine and oxy–methyl groups in the unit cell. These molecular interactions in concert with an additional series of π–π stacking interactions that occur between the center of gravity of the two 6-membered rings of the naphthalene group influence the twist angles of each of these three groups. A MOPAC AM1 calculation of the conformation energy of the crystal structure [226.0128(9) kcal] compared to that of the minimum energy structure after geometry optimization [29.9744(1) kcal] reveals a significantly reduced value. The twist angles of the three groups above also change after the AM1 calculation giving support to the influence of both intermolecular C–H···Br short-range interactions and Cg π–π stacking interactions on these angles which therefore play a role in stabilizing crystal packing. Graphical Abstract  Crystal structure of 5-{[(6-bromonaphthalen-2-yl)oxy]methyl}-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2(3H)-thione, C₁₈H₁₈BrN₃O₃S, is reported and its geometric and packing parameters described and compared to a MOPAC computational calculation. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Crystal structure of irisolidone from the flowers of Pueraia lobata

Irisolidone (5,7-dihydroxy-6,4′-dimethoxyisoflavone) was isolated from the flowers of Pueraia lobata and its crystal structure was examined by X-ray single crystal diffraction. The crystal structure of irisolidone is monoclinic, space group P2₁/c with a = 15.491(9) ?, b = 7.895(4) ?, c = 13.321(7) ?, β = 110.546(9)° and Z = 4. Hydrogen bonding and aromatic π–π stacking assemble the title compound into a three-dimensional networking structure.     

电沉积法制备ZnO纳米棒阵列及其发光特性

本文以掺F的SnO2导电玻璃为基板,以硝酸锌水溶液为电解液,采用三电极恒电位体系电沉积制备ZnO纳米棒阵列,系统考察了硝酸锌浓度和沉积电位等工艺参数对ZnO纳米棒阵列的微观形貌及其发光性能的影响规律.结果表明,硝酸锌浓度和沉积电位对纳米棒阵列的形貌有显著影响,控制适宜的工艺条件可以制备出直径分布均匀、结晶性好且纯度高的六方纤锌矿ZnO纳米棒阵列.荧光光谱分析表明,电沉积制备出的ZnO纳米棒阵列在385 nm附近有一个强荧光发射峰,且发光性能稳定、对纳米棒阵列微观形貌的细微变化不敏感,使其在发光二极管和激光器等领域具有广阔的应用前景.