Cu2ZnSn(S,Se)4纳米晶薄膜

Cu₂ZnSn(S,Se)₄(CZTSSe)材料因其光吸收系数高,具有理想的带隙,且所含元素丰度高、无毒等特性,非常适合作为太阳能电池的吸收层材料,有望成为低成本和高性能光伏发电的材料之一,引起广泛的关注.介绍了CZTSSe材料的基本物理性质及其纳米晶的生长机制,重点介绍了热注入方法合成CZTSSe纳米晶的过程,概述了目前CZTSSe纳米晶薄膜太阳能电池的现状,最后探讨了CZTSSe薄膜太阳电池中存在的问题及以后的发展方向.     

Scalable synthesis of A2S3 （A=Sb, Bi） submicro/nanowires using their powders via solvothermal proceeding

One-dimensional (1D) nanostructural materials of semiconductors are being widely studied due to their unusual opto-electronic properties and potential im-plementation as nanodevices[1―6]. The nanowires of A2S3 (A=Sb, Bi) are one of the most interesting 1…     

Photoinduced effects in amorphous semiconductor Ge(S, Se)2 chalcogenide films

The blue shift of optical transmittance edges were observed in amorphous semiconductor Ge(S, Se)₂ chalcogenide films with light illumination. The shift in well-annealed films could be recovered by annealing the films near the glass-transition temperature again. The photocrystallization was also observed in amorphous Ge(S,Se)₂ films with light illumination by the transmitting electron microscope measurement. The photoinduced phenomina of the amorphous Ge(S,Se)₂ films could be applied to designing some new kinds of optical storage materials.     

Photoinduced effects in amorphous semiconductor Ge(S, Se)2 chalcogenide films

The blue shift of optical transmittance edges were observed in amorphous semiconductor Ge(S, Se)2 chalcogenide films with light illumination. The shift in well-annealed films could be recovered by annealing the films near the glass-transition temperature again. The photocrystallization was also observed in amorphous Ge(S,Se)2 films with light illumination by the transmitting electron microscope measurement. The photoinduced phenomina of the amorphous Ge(S,Se)2 films could be applied to designing some new kinds of optical storage materials.     

Bi2Se3、Bi2Te3和Sb2Te3的声子和热力学性质的第一性原理研究

基于第一性原理的密度泛函理论,在未考虑和考虑自旋-轨道耦合(SOC)的情况下分别优化拓扑绝缘体Bi2Se3、Bi2Te3和Sb2Te3的结构,计算它们的声子谱及热力学性质.基于广义梯度交换相关泛函及SOC效应,计算得到三种物质的声子频率比不考虑SOC时更吻合实验数据.最后计算出三种物质的赫尔姆赫兹自由能F,内能E,等体热容CV和熵S随温度的变化趋势.     

三元团簇X_3(X=S,Se,Te)的结构与芳香性(英文)

使用B3LYP,MP2和CCSD(T)3种方法研究了三元团簇X3(X=S,Se,Te)的几何结构,振动频率,原子化能和总能量.计算的核独立化学位移(NICS)指出在三元结构上存在强的电子环流.详细的分子轨道分析指出有一个高度离域化的σ和一个π分子轨道,它们在多重芳香性中有重要的作用.     

(2S,3S)和(2R,3R)紫杉醇侧链异构体的合成

合成了紫杉醇侧链的赤式外消旋体,首次采用（－ ）－α－苯基乙胺为拆分剂,拆分得到紫杉醇侧链的（２Ｓ,３Ｓ） 和（２Ｒ,３Ｒ） 两种立体异构体．光学纯度超过９０ ％ ．     

反应动力学拆分法合成(2S,4R)和(2S,4S)-6-庚烯-2,4-二醇

本研究以手性(S)-3-羟基-丁酸甲酯为原料,经TBSCl保护羟基、DIBAL-H还原及烯丙基锌试剂反应后合成(2S,4R/S)-6-庚烯-2,4-二醇中间体,利用anti/syn-1,3-二醇在进行丙酮叉保护以及脱丙酮叉保护时反应动力学性能上的差异,并通过高立体选择性的动力学拆分法合成出目标产物(2S,4S)和(2S,4R)-6-庚烯-2,4-二醇.     

One-pot hydrothermal synthesis and fabrication of kesterite Cu2ZnSn(S,Se)4 thin films

Kesterite Cu_2Zn Sn(S,Se)_4(CZTSSe)powder was synthesized by a hydrothermal process.The thin films were fabricated by physical vapor deposition of CZTSSe powder followed by a thermal annealing process.The kesterite microstructure was identified by the X-ray diffraction and Raman spectroscopy.The morphology and elemental composition of CZTSSe thin films were also investigated.The dependence of resistance on the temperature of CZTSSe film was measured and the thermal activation energy of conductivity was estimated to be 0.33 eV based on Arrhenius plot of resistance versus temperature.A high absorption coefficient(10~4cm~(-1))of CZTSSe was found in the visible and NIR regions of the spectrum.A direct band gap structure with band gap energy of 1.46 eV was also estimated for CZTSSe films.The photoconductivity was measured under both AM 1.5G and NIR illumination and a stable and fully recoverable photoconductivity was observed for both asdeposited and annealed CZTSSe films.The annealed films show a higher photoconductivity than the as-deposited films under both AM 1.5G and NIR lights.     

含V^2＋离子ZnX（X=S,Se,Te）晶体光谱研究

采用一种适用于共价晶体的含双共价因子（即Ｎｔ≠Ｎｅ）的能量矩阵计算方法，研究了Ｖ＾２＋离子在ＺｎＳ，ＺｎＳｅ，ＺｎＴｅ系列中的光谱，从中可看出一些有趣的趋势，并对结果进行了讨论。     

(2S,3S)-N-苄氧羰基-4-苯基-3-氨基-1-氯-2-丁醇的合成与结构表征

以天然产物中提取的L-苯丙氨酸为原料,经氨基保护、重氮化反应、氯化和还原反应后合成了(2S,3S)-N-苄氧羰基-4-苯基-3-氨基-1-氯-2-丁醇。并以高效液相色谱-质谱联用技术、单晶X射线衍射等方法对产品进行了分析和结构表征。     

CaX (X=S, Se, Te)带隙的GW近似修正

采用基于第一性原理下的局域密度近似(LDA)方法对岩石矿物结构Ca硫族化合物CaX (X=S, Se, Te)的晶格常数和电子结构进行了研究. 研究结果表明, 使用LDA方法得到的晶格常数与实验值符合得很好, 但带隙值却远低于实验值. 为了获得可靠的带隙值, 使用了GW(G格林函数, W库伦屏蔽相互作用)近似方法对Ca硫族化合物的带隙进行修正. 利用GW近似方法计算CaS 和CaSe的带隙值比利用LDA计算的带隙值高, 并且与实验值相吻合. 同时也预测了CaTe的带隙值, 尽管没有实验值作为参考, 但GW近似计算的结果应该是合适的值.     

Cu2ZnSnS4/Zn(O,S)异质结薄膜太阳电池的数值仿真研究

Zn(O,S)具有带隙宽、原料丰富且环保的优点,是一种很有潜力的CdS替代缓冲层。本文采用Solar Cell Capacitance Simulator (SCAPS)软件,对CZTS/Zn(O,S)/Al:ZnO 结构的薄膜太阳电池进行数值仿真,主要模拟研究Zn(O,S)的禁带宽度和电子亲和势、缓冲层的厚度及掺杂浓度、环境温度对电池性能的影响。结果表明：当Zn(O,S)的厚度和载流子浓度分别为50 nm和10₁₇ cm_-3时,电池的转换效率可达14.90％,温度系数为-0.021%/K。仿真结果为Zn(O,S)缓冲层用于CZTS太阳能电池提供了一定的指导。     

一碘化N-(2-羟乙基)乙二胺盐在染料敏化太阳电池中的应用

文章利用超微铂电极,结合循环伏安法和电化学阻抗谱,研究了所制备的一碘化N-(2-羟乙基)乙二胺盐(HEEDAI)中,不同I2浓度对溶液中I3-的氧化还原行为及Pt电极/电解质溶液界面的影响;将HEE-DAI和1-甲基-3-丙基咪唑碘(MPII)分别作为I-供体,组成纯离子液体电解质组装成染料敏化太阳电池(DSSC),并比较了相应DSSC的光伏性能。结果表明,随着HEEDAI中I2浓度的增加,溶液中I3-的扩散系数逐渐减小;I2浓度为0.15 mol/L的HEEDAI所组装成的DSSC表现出较好的光伏性能;且与MPII相比较,HEEDAI所组装的DSSC具有较高的开路电压和填充因子。     

强耦合非晶态Sb2S3球与碳纳米管中的钠离子和锂离子存储

A facile one-step strategy involving the reaction of antimony chloride with thioacetamide at room temperature is successfully developed for the synthesis of strongly coupled amorphous Sb₂S₃ spheres and carbon nanotubes (CNTs). Benefiting from the unique amorphous structure and its strongly coupled effect with the conductive network of CNTs, this hybrid electrode (Sb₂S₃@CNTs) exhibits remarkable sodium and lithium storage properties with high capacity, good cyclability, and prominent rate capability. For sodium storage, a high capacity of 814 mAh·g?1 at 50 mA·g?1 is delivered by the electrode, and a capacity of 732 mAh·g?1 can still be obtained after 110 cycles. Even up to 2000 mA·g?1, a specific capacity of 584 mAh·g?1 can be achieved. For lithium storage, the electrode exhibits high capacities of 1136 and 704 mAh·g?1 at 100 and 2000 mA·g?1, respectively. Moreover, the cell holds a capacity of 1104 mAh·g?1 under 100 mA·g?1 over 110 cycles. Simple preparation and remarkable electrochemical properties make the Sb₂S₃@CNTs electrode a promising anode for both sodium-ion (SIBs) and lithium-ion batteries (LIBs).     

Structural and spectroscopic analysis of wurtzite (ZnO)1-x(Sb2O3)x composite semiconductor

The structural, vibrational and impedance analysis for(Zn O)1 x(Sb2O3)xcomposite synthesized by solid state reaction technique were carried out in the present investigation. X-ray diffraction(XRD) study showed that(Zn O)1 x(Sb2O3)xcomposite has hexagonal(wurtzite) crystal structure. Variation in lattice constants with Sb-doping indicated the proper incorporation of Sb dopant in Zn O host matrix. The results of Raman spectroscopy test suggested the signature of E2(high) and E1(TO) Raman modes, and verified the wurtzite structure of(Zn O)1 x(Sb2O3)x composite. Two additional phonon bands(671, 712) cm 1appeared in Raman spectra of composite samples due to the existence of the lattice defects caused by Sb doping or may be other intrinsic lattice defects formed during the synthesis of(Zn O)1 x(Sb2O3)xcomposite. The frequency dependent on the electrical characteristics, such as, impedance(Z), dielectric constant(ε) and AC conductivity(σ) have been studied in a range of frequencies for different Sb concentration at room temperature. The electrical measurement results showed that the impedance increased with Sb dopant concentration, while dielectric constant and AC conductivity decreased with Sb dopant concentration.     

Characteristics of Al_2O_3, MnS,and TiN inclusions in the remelting process of bearing steel

The Al_2O_3, MnS, and TiN inclusions in bearing steel will deteriorate the steel's mechanical properties. Therefore, elucidating detailed characteristics of these inclusions in consumable electrode during the electroslag remelting process is important for achieving a subsequently clean ingot. In this study, a confocal scanning violet laser microscope was used to simulate the remelting process and observe, in real time, the behaviors of inclusions. The obtained images show that, after the temperature exceeded the steel solidus temperature, MnS and TiN inclusions in the specimen began to dissolve. Higher temperatures led to faster dissolution, and the inclusions disappeared before the steel was fully liquid. In the case of an observed Al_2O_3 inclusion, its shape changed from angular to a smooth ellipsoid in the region where the solid and liquid coexisted and it began to dissolve as the temperature continued to increase. This dissolution was driven by the difference in oxygen potential between the inclusion and the liquid steel.     

Characteristics of Al2O3, MnS,and TiN inclusions in the remelting process of bearing steel

The Al2O3, MnS, and TiN inclusions in bearing steel will deteriorate the steel's mechanical properties. Therefore, elucidating de-tailed characteristics of these inclusions in consumable electrode during the electroslag remelting process is important for achieving a subse-quently clean ingot. In this study, a confocal scanning violet laser microscope was used to simulate the remelting process and observe, in real time, the behaviors of inclusions. The obtained images show that, after the temperature exceeded the steel solidus temperature, MnS and TiN inclusions in the specimen began to dissolve. Higher temperatures led to faster dissolution, and the inclusions disappeared before the steel was fully liquid. In the case of an observed Al2O3 inclusion, its shape changed from angular to a smooth ellipsoid in the region where the solid and liquid coexisted and it began to dissolve as the temperature continued to increase. This dissolution was driven by the difference in oxygen potential between the inclusion and the liquid steel.     

掺杂CaF2与SrF2中Ce3+离子晶场能级的计算

在点电荷模型基础上,考虑屏蔽效应以及电子云膨胀效应,计算了掺杂的CaF2与SrF2晶体中Ce^3＋离子的晶场能级,计算结果较前人结果有较大改进,绝大部分能级与实验值吻合较好．研究表明,Ce^3＋离子4f电子云膨胀效应和5s,5p电子壳层屏蔽效应在CaF2和SrF2中都不能忽略．     

C6H6…H2X(X=O、S、Se)复合物中XH…π键的从头计算法研究

在MP2/6-311++G**基组水平下对苯水体系,苯硫化氢体系和苯硒化氢体系可能存在的结构进行了全自由度能量梯度优化,找到了三个能量极小的π氢键结构BW,BS和BSe,它们的结合能分别是-10.25kJ/mol,-9.12kJ/mol,-9.83kJ/mol.通过电荷分析发现了电荷的流向从苯环流向给体的小分子.