FeOx上AsH3吸附净化的密度泛函研究

基于密度泛函理论研究了AsH₃和O₂分子在α-Fe₂O₃(001)表面和FeO(100)表面的吸附及共吸附性质.结果表明：AsH₃和O₂分子在α-Fe₂O₃(001)表面最稳定的吸附构型都是Hollow吸附位点. AsH₃分子在FeO(100)表面最稳定的吸附位点为Top O吸附位点. O₂分子在FeO(100)表面最稳定的吸附位点为Hollow吸附位点. O₂分子在α-Fe₂O₃(001)和FeO(100)表面吸附后均被活化从而促进AsH₃分子的催化氧化. AsH₃分子在α-Fe₂O₃(001)表面最小的吸附能为-0.7991 eV,在FeO(100)表面最小的吸附能为-0.9117 eV.吸附值数据表明AsH     

顶栅石墨烯离子敏场效应管的表征及其初步应用

传统的液栅型石墨烯场效应管虽然灵敏度高, 但是石墨烯沟道极易被污染, 致使器件的稳定性减小, 不能被重复利用. 为此, 我们设计制造了一种顶栅石墨烯离子敏场效应管, 以化学气相沉积生长的石墨烯为沟道, 通过原子层沉积在石墨烯表面沉积绝缘层HfO₂/Al₂O₃, 其中Al₂O₃作为敏感膜, HfO₂/Al₂O₃作为石墨烯及电极的保护膜. 经过一系列的电学表征和测试发现, 相较于液栅型石墨烯场效应管, 顶栅石墨烯场效应管具有更高的信噪比、更好的稳定性. 为了利用顶栅石墨烯进行生物分子的检测, 我们将单链DNA修饰在Al₂O₃表面, 成功检测到了修饰DNA前后的信号差异, 并结合荧光修饰的表征验证了顶栅石墨烯场效应管用于生物传感器的可行性.     

Al2O3X2（X=H,D,T）的电子振动近似方法

用密度泛函理论在B3LYP/6-311++g（d,p）基组水平上对Al₂O₃X₂（X=H,D,T）分子的可能较低能量构型进行了几何优化.结果表明该分子的基态电子态和对称性为Al₂O₃X₂（X=H,D,T）（¹A′）C_s,计算了氢同位素分子及Al₂O₃X₂（X=H,D,T）的电子能量E、定容热容C_V和熵S.用电子振动近似方法计算了固体Al₂O₃的氢化热力学函数△H⁰,△S⁰,△G⁰,以及平衡压力与温度的关系.当Al₂O₃吸附氢（氘,氚）形成固体时,反应的氢氘氚排代效应的顺序为氚排代氘,氘排代氢,与钛等金属与氢及其同位素反应的氢氘氚排代效应的顺序相反.总体来说,这种排代效应都非常弱.随着温度的增加,这系列反应的氢氘氚排代效应趋于消失.     

蓝宝石基底上制备蠕虫状ZnO及强紫外发光性能研究

选用纳米球刻蚀技术在蓝宝石（Al₂O₃）基底上制备350 nm聚苯乙烯（PS）微球密排掩模版,然后采用反应射频磁控溅射方法分别在PS/Al₂O₃和Al₂O₃基底上沉积氧化锌（ZnO）薄膜,去除掩模版的PS微球后,对经退火处理的两种样品进行X射线衍射分析、扫描电子显微镜观察和荧光光谱测试。结果表明,在PS/Al₂O₃上生长的ZnO薄膜（样品1）的晶粒呈明显的蠕虫状,而直接在Al₂O₃基底上生长的ZnO薄膜（样品2）表面晶粒为不完全六棱台形状。样品2的结晶性能优于样品1,但是在362 nm附近样品1的近带边缘荧光发射峰强度比样品2的发射峰强43倍。     

Al2O3薄膜/纳米Ag颗粒复合结构的光吸收谱及增强Raman散射光谱研究

Al₂O₃介质薄膜与纳米Ag颗粒构成的复合结构,被应用于表面增强Raman散射探测实验中,其中Al₂O₃介质薄膜对纳米Ag颗粒的吸收谱及增强Raman散射光谱的影响被特别关注.该复合结构的光学特性表征出纳米Ag颗粒的偶极振荡特性.从光吸收谱中可以看到,其共振吸收谱随Al₂O₃介质薄膜厚度增加而在整个谱域上发生红移,表明纳米Ag颗粒的周围介电常数随Al₂O₃介质薄膜厚度的增加而增大.采用罗丹明6G作为探针原子,6个Raman特征峰的平均增益值作为表征表面增强Raman散射衬底增益程度的量度.实验结果表明,Al₂O₃介质薄膜层的引入提高了纳米Ag颗粒的衬底介电常数,并引起了散射共振的增强,从而使表面增强Raman散射强度提高. 关键词： 纳米Ag薄膜 共振吸收 表面增强Raman散射 介电常数     

MgCO3分子的解离产物合成MgAl2O4分子

本研究碳酸镁MgCO₃分子的解离过程及其解离产物与三氧化二铝Al₂O₃合成MgAl₂O₄的微观过程．利用Gaussian 09软件采用CCSD(T) 6-311++G(d,p)和M06-2x/6-311++G(d,p)方法分别计算反应物碳酸镁MgCO₃分子单点能和频率,并计算反应物受热分解的过程,寻找解离的过渡态.并通过高温烧结法,在实验室用MgCO₃和Al₂O₃粉末为原料,1450℃合成铝酸镁MgAl₂O₄,通过X-ray diffraction即XRD测试表征实验产物与理论计算是一致的.     

石墨烯吸附Al2Cl6分子的第一性原理与Monte Carlo研究

采用第一性原理与蒙特卡罗方法研究Al₂Cl₆气体分子在石墨烯表面的吸附性能与光电性质，结果表明：(1)石墨烯对Al₂Cl₆气体分子具有较强的物理吸附作用，两个Al原子的连线与石墨烯平面近乎平行且两个Al原子处于紧靠顶位的桥位位置时最稳定；(2)温度升高不利于Al₂Cl₆气体分子吸附并存在阶跃式降低，气体逸度增加有利于吸附并存在阶跃式升高，Al₂Cl₆气体分子插入石墨/双层石墨烯/多层石墨烯宜将温度维持在AlCl₃沸点附近，并增加气体的压力；(3)Al₂Cl₆的吸附对石墨烯的电子结构进行了调控，但没有明显改变石墨烯费米能级附近的态密度以及“赝能隙”;(4)Al₂Cl₆的吸附对体系光学参数的影响十分明显，静态介电常数提高近5倍，使体系屏蔽效应有较大增强，在长波波段的吸收性能、反射性能及光电导也有了明显提升.     

MoO3/Al2O3催化剂中Mo分散的正电子研究

用浸渍法制备了一系列不同Mo含量的MoO₃/Al₂O₃催化剂.测量了这些样品的正电子湮没寿命谱(PALS)与符合多普勒展宽(CDB)谱,以研究其孔洞结构以及Mo分散.正电子寿命测量结果表明,Al₂O₃载体中存在两种不同尺寸的孔洞.掺入MoO₃之后,Mo原子主要进入Al₂O₃的大孔中,使孔洞体积减小.符合多普勒展宽谱结果表明,当MoO 关键词： 3/Al₂O₃催化剂')" href="#">MoO₃/Al₂O₃催化剂 正电子湮没寿命谱 符合多普勒展宽 Mo 分散     

非晶态锂离子导体B2O3-0.7Li2O-0.7LiCl-xAl2O3

木文研究了Al₂O₃对B₂O₃-0.7Li₂O-0.7LiCl非晶态的形成和电学性能的影响,我们发现:加入适量的Al₂O₃后,无需借助液氮骤冷技术,直接将熔体倾倒在室温下的紫铜板上就很容易形成大块非晶锂离子导体B₂O₃-0.7Li₂O-0.7LiCl-xAl₂O₃。Al₂O₃的加入使B₂O₃-0.7Li₂O-0.7LiCl的电导率有所降低,但在高温下不太明显,电导激活能略微升高,实验发现:Al₂O₃含量x=0.03是较合适的剂量,较容易形成大块非晶态,对电导率的影响也不大。 关键词：     

TiN/Al2O3纳米多层膜的共格外延生长及超硬效应

采用多靶磁控溅射法制备了一系列具有不同Al₂O₃调制层厚度的TiN/Al₂O₃纳米多层膜. 利用X射线能量色散谱、X射线衍射、扫描电子显微镜、高分辨透射电子显微镜和微力学探针表征了多层膜的成分、微结构和力学性能. 研究结果表明，在TiN/Al₂O₃纳米多层膜中，单层膜时以非晶态存在的Al₂O₃层在厚度小于1.5 nm时因TiN晶体层的模板效应而晶化，并与TiN层形成共格外延生长，相应地，多层膜产生硬度明显升高的超硬效应，最高硬度可达37.9 GPa. 进一步增加多层膜中Al₂O₃调制层的层厚度，Al₂O₃层逐渐形成非晶结构并破坏了多层膜的共格外延生长，使得多层膜的硬度逐步降低. 关键词： 2O₃纳米多层膜')" href="#">TiN/Al₂O₃纳米多层膜 外延生长 非晶晶化 超硬效应     

THE APPLICATION OF HIGH RESOLUTION SOLID STATE NMR IN ADSORPTION SYSTEMS

High resolution solid state NMR techniques(such as MAS,CP/MAS andCRAMPS)were employed to study the nature of organic molecules adsorbed onporous solids. A magic angle spinning system was achieved for sealed samples with a spinning speed from 2KHz to 4.2KHz.Using this technique,high resolution ~1HMAS spectra of organic molecules and H_2S adsorbed on charcoal were obtained.EXperimental results suggest that for high coverage of adsorbed organic molecules,the spectral lines were resolved very well.But for low coverage,the spectrallines could not be separated completely.As the organic molecules condensed in     

Dramatic reduction in dark current of β-Ga2O3 ultraviolet photodectors via β-(Al0.25Ga0.75)2O3 surface passivation

Solar-blind ultraviolet photodetectors with metal-semiconductor-metal structure were fabricated based on β -(Al_0.25Ga_0.75)₂O₃/β -Ga₂O₃ film grown by metal-organic chemical vapor deposition. It was known that various surface states increase dark current and a large number of defects can hinder the transport of carriers, resulting in low switching ratio and low responsivity of the device. In this work, β -(Al_0.25Ga_0.75)₂O₃ films are used as surface passivation materials. Owning to its wide band gap, we obtain excellent light transmission and high lattice matching with β -Ga₂O₃. We explore the change and mechanism of the detection performance of the β -Ga₂O₃ detector after β -(Al_0.25Ga_0.75)₂O₃ surface passivation. It is found that under the illumination with 254 nm light at bias 5 V, the β -(Al_0.25Ga_0.75)₂O₃/β -Ga₂O₃ photodetectors show dark current of just 18 pA and high current on/off ratio of 2.16×10⁵. The dark current is sharply reduced about 50 times after passivation of the β -Ga₂O₃ surface, and current on/off ratio increases by approximately 2 times. It is obvious that β -Ga₂O₃ detectors with β -(Al_0.25Ga_0.75)₂O₃ surface passivation can offer superior detector performance.     

氢化氧化铝的同位素效应研究

在B3LYP/6-311++G(d,p)水平上预测了Al2O3H3分子的较低能量构型.其基态构型具有C s对称性,电子态为1A′.通过研究Al2O3M3和M2(M=H,D,T)的能量E、定容热容C V和熵S,用电子振动近似讨论了Al2O3+3/2M2→Al2O3M3反应的氢同位素效应,得到了Al2O3氢化的热力学函数?H0,?S0,?G0,及平衡压力与温度的关系.研究表明,氧化物Al2O3吸附氢(氘,氚)反应的同位素排代效应顺序为氚排代氘,氘排代氢,与钛等金属的同位素排代顺序相反.但排代效应都非常弱,且随着温度的增加趋于消失.     

Crystalline silicon surface passivation investigated by thermal atomic-layer-deposited aluminum oxide

Atomic-layer-deposited(ALD) aluminum oxide(Al_2O_3) has demonstrated an excellent surface passivation for crystalline silicon(c-Si) surfaces, as well as for highly boron-doped c-Si surfaces. In this paper, water-based thermal atomic layer deposition of Al_2O_3 films are fabricated for c-Si surface passivation. The influence of deposition conditions on the passivation quality is investigated. The results show that the excellent passivation on n-type c-Si can be achieved at a low thermal budget of 250℃ given a gas pressure of 0.15 Torr. The thickness-dependence of surface passivation indicates that the effective minority carrier lifetime increases drastically when the thickness of Al_2O_3 is larger than 10 nm. The influence of thermal post annealing treatments is also studied. Comparable carrier lifetime is achieved when Al_2O_3 sample is annealed for 15 min in forming gas in a temperature range from 400℃ to 450℃. In addition, the passivation quality can be further improved when a thin PECVD-SiN_x cap layer is prepared on Al_2O_3, and an effective minority carrier lifetime of2.8 ms and implied Voc of 721 mV are obtained. In addition, several novel methods are proposed to restrain blistering.     

Growth and magnetism of Ni nanoparticles in Ni/Al2O3/Si or Si3N4 multilayers

We report on the fabrication of Ni/Al₂O₃/Si and textured Ni/Al₂O₃/Si₃N₄ multilayers containing Ni nanoparticles that exhibit significantly improved results. The secondary phases arising from thermal reaction between Ni and Si can be remarkably suppressed with increasing layers of Al₂O₃ and deposition of Ni/Al₂O₃ multilayers on Si₃N₄ substrates. Atomic force microscopy shows the formation of large as well as nanoclusters of Ni when grown on Si, whereas textured Ni nanoparticles are formed on Si₃N₄ substrates. The magnetization measurements on Ni/Al₂O₃/Si containing a single buffer layer of Al₂O₃ shows higher coercivity field with magnetic nanowire-like behavior, whereas with several Al₂O₃ alternate layers almost a superparamagnetic-like behavior is observed. However, significantly improved magnetic hysteresis was observed in textured Ni/Al₂O₃/Si₃N₄ multilayers due to preferred alignment of Ni nanocrystallites.     

Substrate dependent growth studies of MgB2 films by electrocrystallization

The comparative study of MgB₂ film growth on Al₂O₃ and glass substrate by electrocrystallization technique is discussed. The precursor magnesium films were deposited by vacuum evaporation method. These magnesium films were then used as electrode for the growth of MgB₂ films by electrocrystallization. The structural, morphological and superconducting properties of the electrocrystallized MgB₂ films on Al₂O₃ substrate were examined by using XRD, SEM and electrical resistivity measurement techniques and compared with that of MgB₂ films grown on glass substrate. The films deposited on Al₂O₃ substrates showed enhanced crystallinity and relatively higher T_c value compared to films deposited on glass substrates.     

VO2薄膜表面氧缺陷的修复:F4TCNQ分子吸附反应

VO₂表面氧缺陷的存在对VO₂材料具有显著的电子掺杂效应, 极大地影响材料的本征电子结构和相变性质. 通过2, 3, 5, 6-四氟-7, 7', 8, 8'-四氰二甲基对苯醌(F₄TCNQ)分子表面吸附反应, 可以有效消除表面氧缺陷及其电子掺杂效应. 利用同步辐射光电子能谱和X射线吸收谱原位研究了修复过程中电子结构的变化以及界面的化学反应, 发现这种方式使得VO₂薄膜样品氩刻后得到的V³⁺失去电子成功地被氧化成原先的V⁴⁺, 同时F₄TCNQ分子吸附引起电子由衬底向分子层转移, 界面形成带负电荷的分子离子物种. 受电化学性质的制约, F₄TCNQ分子吸附反应修复氧缺陷较氧气氛退火更安全有效, 不会引起表面过度氧化形成V₂O₅.     

基于Al_2O_3/MoO_3复合阳极缓冲层的倒置聚合物太阳能电池的研究

采用旋涂Al_2O_3前驱体溶液和低温退火的方法在活性层上形成Al_2O_3薄膜,并与MoO_3结合形成Al_2O_3/MoO_3复合阳极缓冲层,制备了以聚3-己基噻吩:[6.6]-苯基-C_(61)-丁酸甲酯(P3HT:PC_(61)BM)为活性层的倒置聚合物太阳能电池,并通过改变Al_2O_3前驱体溶液的浓度来分析复合阳极缓冲层对器件性能的影响.结果发现,Al_2O_3/MoO_3复合阳极缓冲层能有效调控倒置聚合物太阳能电池的光电性能及其稳定性.当Al_2O_3前驱体溶液的浓度为0.15%时,器件光伏性能达到最优值,与MoO_3单缓冲层的器件相比,光电转换效率(PCE)由3.85%提高到4.64%;经过80天老化测试后,具有复合阳极缓冲层的器件PCE保留为初始值的76%,而单缓冲层的器件PCE已经下降到50%以下.器件性能得到改善的原因是Al_2O_3/MoO_3复合阳极缓冲层增强了倒置太阳能电池器件阳极对空穴的收集能力,同时钝化了器件活性层,从而提升了太阳能电池器件的光伏性能及其稳定性.     

非晶锂离子导体B2O3-Li2O-LiCl一Al2O3中VO2+的电子自旋共振

两种非晶锂离子导体B₂O₃-0.7Li₂O-0.7LiCl-xAl₂O₃-0.1V₂O₅(x=0.05和0.15)的电子自旋共振谱研究表明:(i)ESR线型是高斯型,证实V₂O₅添加量适当;(ii)超精细结构来源于VO²⁺络离子,具有四角对称性,属C_4v群。越精细耦合张量的平行分量平均值A_//=0.0175cm^-1,垂直分量A_⊥=0.0063cm^-1。由g_//(g_⊥)求出其基态²B_2g与第一激发态²E_g的能级间距△₁=2.46×10⁴ cm^-1,基态与第二激发态²B_1g的能级间距△₂=3.03×10⁴ cm^-1;(iii)变温实验证实:Al₂O₃组分较少(x=0.05)的非晶ESR强度比x=0.15的非晶高3倍至2倍,而Al₂O₃组分越多则ESR强度随温升下降越小。     

Al_2O_3薄层修饰SiN_x绝缘层的IGZO-TFTs器件的性能研究

采用原子层沉积工艺(ALD)生长均匀致密的三氧化二铝(Al2O3)薄层对氮化硅(Si Nx)绝缘层进行修饰,研究了铟镓锌氧薄膜晶体管(IGZO-TFTs)器件的性能。当Al2O3修饰层厚度为4 nm时,绝缘层-有源层界面的最大缺陷态密度相比于未修饰器件降低了17.2%,器件性能得到显著改善。场效应迁移率由1.19 cm2/(V·s)提高到7.11 cm2/(V·s),阈值电压由39.70 V降低到25.37 V,1 h正向偏压应力下的阈值电压漂移量由2.19 V减小到1.41 V。