带有咔唑支链的聚乙炔的发光特性研究

在室温下,对单取代聚乙炔(PACz-1)和两种双取代聚乙炔[PACz-2(m=3)、PACz-2(m=9)]的荧光特性和电子结构进行了研究.每种聚乙炔的支链上有一个咔唑单元.虽然它们的分子结构不同,但它们的稀溶液却有相同的吸收峰和强的绿色荧光发射峰,并且它们的吸收谱和发射谱很相似.当溶液的浓度增大到～1×10~(-3)M时,发现有强的绿色荧光发射,峰位位于475 nm.运用Huckel扩展紧束缚计算方法,从理论上计算了带咔唑支链的聚乙炔的电子结构。结果表明单取代聚乙炔和两种双取代聚乙炔的吸收峰、低浓度下的360 nm紫外光发射峰与高浓度下的475 nm的绿色荧光峰都是由于聚乙炔支链上咔唑生色团引起的.     

TiNx系统的电子结构及所关联的光学性质

本文使用LMTO－ASA能带方法和超原胞方法计算了Ti-N系统中三个稳定相（α-Ti，ε-Ti2N和δ-TiN)的电子结构，然后通过将这三个稳定相作为样本并借助于统计超原胞方法。本文全面计算了TiNx系统的电子结构。在这基础上，我们又进一步计算了TiNx系统的联合态密谋，并利用所得结果初步探讨了TiNx系统的光学性质。通过与金的联合态密度的比较，我们得到了当组分x在0.4至0.6范围内，TiNx镀膜表观上可呈现金黄色。     

咔唑在Sol-Gel制备的SiO_2薄膜中的发光机理

利用溶胶-凝胶(sol-gel)工艺制备了能够发射红光的含咔唑的SiO2薄膜。测量了薄膜样品的发射谱,发现当激发波长从610nm连续减小到400nm时,样品的发射波长从760nm连续蓝移到了550nm左右。将含咔唑的SiO2薄膜溶解在乙醇中,经逐步稀释后所得溶液的发光可以从绿光变到紫光。基于它们的发射谱、激发谱和吸收谱,探讨了咔唑在SiO2薄膜中发红光的机理。结果表明,咔唑分子被紧缩在SiO2薄膜内部的微孔中,因受到挤压而使其共轭尺寸变大,从而导致咔唑的发光特性发生改变。     

3D Foam Strutted Graphene Carbon Nitride with Highly Stable Optoelectronic Properties

Controlled morphology modulation of graphene carbon nitride (g‐C₃N₄) is successfully realized from bulk to 3D loose foam architecture via the blowing effect of a bubble, which can be controlled by heating rate. The loose foam network is comprised by spatially scaffolded few‐atom‐layer interconnected flakes with the large specific surface area, as supporters to prevent agglomeration and provide a pathway for electron/phonon transports. The photocatalytic performance of 3D foam strutted g‐C₃N₄ toward RhB decomposition and hydrogen evolution is significantly enhanced with the morphology optimization while its excellent optoelectronic properties are maintained simultaneously. Herein, the ultrathin, mono‐, and high‐quality foam g‐C₃N₄ interconnected flakes with controlled layer are facilely obtained through ultrasonic, thus overcoming the drawbacks of a traditional top–down approach, opening a wide horizon for diverse practical usages. Additionally, the layer control mechanism of 3D hierarchical structure has been explored by means of bubble growth kinetics analysis and the density functional theory calculations.     

2D Metallic Transition-Metal Dichalcogenides: Structures,Synthesis, Properties,and Applications

2D materials and the associated heterostructures define an ideal material platform for investigating physical and chemical properties, and exhibiting new functional applications in (opto)electronic devices, electrocatalysis, and energy storage. 2D transition metal dichalcogenides (2D TMDs), as a member of the 2D materials family including 2D semiconducting TMDs (s-TMDs) and 2D metallic/semimetallic TMDs (m-TMDs) have attracted considerable attention in the scientific community. Over the past decade, the 2D s-TMDs have been extensively researched and reviewed elsewhere. Because of their distinctive physical properties including intrinsic magnetism, charge-density-wave order and superconductivity, and potential applications, such as high-performance electronic devices, catalysis, and as metal electrode contacts, 2D m-TMDs have grabbed widespread attention in recent years. However, reviews demonstrating the m-TMDs systematically and comprehensively have been rarely reported. Here, the recent advances in 2D m-TMDs in the aspects of their unique structures, synthetic approaches, distinctive physical properties, and functional applications are highlighted. Finally, the current challenges and perspectives are discussed.     

Nanoporous Silver Thin Films: Multifunctional Platforms for Influencing Chain Morphology and Optical Properties of Conjugated Polymers

Disordered nanoporous silver (NPAg) thin films fabricated by a thermally assisted dewetting method are employed as a platform to influence chain alignment, morphology, and optical properties of three well‐known conjugated polymers. Grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) measurements show that the porous structure of the metal induces close π–π stacking of poly(3‐hexylthiophene) (P3HT) chains and extended, planar chain conformations of poly(9,9‐di‐n‐octylfluorenyl‐2,7‐diyl) (PFO) and poly[(9,9‐di‐n‐octylfluorenyl‐2,7‐diyl)‐alt‐(benzo[2,1,3]thiadiazol‐4,8‐diyl)] (F8BT). A greater degree of vertically‐oriented P3HT chains are found on NPAg compared with planar Ag. However, PFO and F8BT chain alignment is only affected when pore size is large. The optical properties of NPAg films are investigated by transmission and back‐scattering spectroscopies. Strong back‐scattering is observed for all NPAg morphologies, especially for NPAg with small pore sizes. Photoluminescence spectroscopy of conjugated polymer layers on NPAg showed pronounced emission enhancements (up to factors of 26) relative to layers on glass. The enhancements are attributed primarily to: 1) redistribution of conjugated polymer emission by Ag; 2) redirection of emission by polymer‐filled nanopores; and 3) local electromagnetic field effects. This work demonstrates the potential of NPAg‐thin films to influence molecular chain morphology and to improve light‐extraction in organic optoelectronic devices.     

Evaluation of Half‐Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties

A theoretical evaluation of the thermoelectric‐related electrical transport properties of 36 half‐Heusler (HH) compounds, selected from more than 100 HHs, is carried out in this paper. The electronic structures and electrical transport properties are studied using ab initio calculations and the Boltzmann transport equation under the constant relaxation time approximation for charge carriers. The electronic structure results predict the band gaps of these HH compounds, and show that many HHs are narrow‐band‐gap semiconductors and, therefore, are potentially good thermoelectric materials. The dependence of Seebeck coefficient, electrical conductivity, and power factor on the Fermi level is investigated. Maximum power factors and the corresponding optimal p‐ or n‐type doping levels, related to the thermoelectric performance of materials, are calculated for all HH compounds investigated, which certainly provide guidance to experimental work. The estimated optimal doping levels and Seebeck coefficients show reasonable agreement with the measured results for some HH systems. A few HHs are recommended to be potentially good thermoelectric materials based on our calculations.     

聚合物光纤光谱特性研究

本文根据不同的精度要求,采用CCD光谱仪和高精度光谱仪测量了聚合物光纤的光谱损耗、吸收谱与发射谱,分析了这几种光谱特性,讨论了有源聚合物光纤中的拉曼谱对荧光谱的影响等现象。     

Cu掺杂对ZnO氧化物电子结构与电输运性能的影响

采用平面波超软赝势密度泛函理论计算的方法研究了p型Cu掺杂的纤锌矿结构氧化物ZnO的电子结构,在此基础上分析了其电输运性能。计算结果表明,Cu掺杂ZnO氧化物具有0.6eV的直接带隙,且为p型半导体,在导带和价带中都出现了由Cu电子能级形成的能带,体系费米能级附近的能带主要由Cup态、Cud态和Op态电子构成,且他们之间存在着强相互作用。电输运性能分析结果表明,Cu掺杂的ZnO氧化物价带中的载流子有效质量较大,导带中的载流子有效质量较小;其载流子输运主要由Cup态、Cud态、Op态电子完成,且需要载流子（空穴和电子）跃迁的能隙宽度较未掺杂的ZnO氧化物减小。     

氧化锡纳米线的光致发光性能分析

通过热蒸发沉积法在常压、900°C高温条件下,合成了氧化锡纳米线结构。利用扫描电子显微镜、透射电子显微镜及选区电子衍射对样品的表面形貌和微结构进行了表征,X射线衍射、傅里叶变换红外光谱进一步证明所制纳米结构为金红石型氧化锡单晶结构。在77K和300K温度条件下,研究了所制氧化锡纳米线及其在氧气气氛中退火后的光致发光性能。     

PEHPB的光电特性

在温和的反应条件下合成了聚 2-乙炔基 N-己基吡啶.反应是通过直接聚合 2-乙基吡啶和相对应的N-己基卤化物完成的.聚合过程既不需要任何的起始条件也不需要催化剂.聚合反应的聚合物产率很高.聚合物结构是具有 N-己基吡啶分支的共轭结构.测量了聚合物的光电性能.当光电子能量为 2.06 eV时,PEHPB 的光致发光峰出现在 603 nm处.     

掺Er HfO2薄膜材料的光致发光性质

用脉冲激光淀积(PLD)技术和离子注入的方法制备了掺Er氧化铪(HfO2)薄膜样品,观察到了样品中Er离子波长1535nm的室温和变温光致发光(PL)现象.分析了后期不同的退火温度对样品发光强度的影响,发现当退火温度选取800℃时可最大程度减少材料中的晶格损伤和缺陷等非辐射衰减中心,同时光激活Er离子,从而实现最大强度的光致发光.通过对样品光致发光激发(PLE)的测量分析发现,在Er离子的发光过程中除了直接吸收的过程之外还存在着间接激发的过程.HfO2将会成为Er掺杂的一种很好的基质材料.     

掺Er HfO2薄膜材料的光致发光性质

用脉冲激光淀积(PLD)技术和离子注入的方法制备了掺Er氧化铪(HfO2)薄膜样品,观察到了样品中Er离子波长1535nm的室温和变温光致发光(PL)现象.分析了后期不同的退火温度对样品发光强度的影响,发现当退火温度选取800℃时可最大程度减少材料中的晶格损伤和缺陷等非辐射衰减中心,同时光激活Er离子,从而实现最大强度的光致发光.通过对样品光致发光激发(PLE)的测量分析发现,在Er离子的发光过程中除了直接吸收的过程之外还存在着间接激发的过程.HfO2将会成为Er掺杂的一种很好的基质材料.     

蓝光聚合物共混材料的发光特性

研究了不同组成 PVK和 P6 共混材料薄膜的光吸收特性和光致发光特性 .用不同比例 PVK∶ P6 共混材料为发光层和 Alq3为电子传输层合成双层结构的蓝光器件 ,测量器件的电致发光谱、电流 -电压特性和亮度 -电压特性 .结果表明 ,共混材料的光致发光强度比 PVK和 P6 都有明显的增强 ,且随 PVK浓度的增加而增强 ;器件电致发光强度随 PVK浓度的增加而增强 ;不同 PVK掺杂浓度对电致发光器件的开启特性没有明显影响 ,发光亮度随 PVK掺杂浓度的增加而增大 .     

Controlling Interface Intermixing and Properties of SrTiO3‐Based Superlattices

By combining state‐of‐the‐art microscopy, spectrosccopy, and first‐principles calculations, atomic‐scale intermixing behavior at heterointerfaces in SrTiO₃‐based superlattices is investigated. It is found that Nb is confined to a unit‐cell thickness without intermixing, whereas Ba diffuses only to the adjoining Nb‐doped SrTiO₃ layer. It is revealed that the intermixing behaviors at the heterointerfaces are determined by not only the migration energy, but also by the vacancy‐formation energy and the Fermi energy of each layer. Based on these results, we find a method to control the atomic‐scale intermixing at the nonpolar heterointerfaces and clearly demonstrate the property improvements obtained by constructing an abrupt heterointerface.     

ZnO纳米棒的低温生长及光致发光性能

采用化学溶液沉积法在ITO导电玻璃上制备近一维ZnO纳米棒. 利用X射线衍射（XRD) 、扫描电子显微镜（SEM）和光致发光谱（PL）对样品进行表征,研究了不同Zn2+摩尔浓度和不同生长时间对样品的结构、形貌和光致发光性能的影响. 结果表明,所制备的ZnO纳米棒为纤锌矿结构并沿c轴择优取向生长. 另外,随着Zn2+摩尔浓度的增加,纳米棒的直径增大. 当Zn2+摩尔浓度为0.1M时,ZnO纳米棒的直径和长度都随生长时间的增加而增加. PL测试表明,样品均具有良好的发光性能,并且ZnO纳米棒的结晶质量随着Zn2+摩尔浓度和生长时间的增加均有所提高.     

天然方钠石的近红外发光特性

采用高温固相法制备了天然方钠石近红外发光材料.测定了荧光粉的X射线衍射(X Ray Diffraction,XRD)谱以及室温下的光致近红外发射光谱和激发光谱.在600nm可见光的激发下,天然方钠石粉末中的Mn5+离子(3A2-1E跃迁)发射了主发射峰位于1200 nm的近红外光谱.在500 nm可见光的激发下,该粉末中的Fe2+离子(3T1-5E)发射了主发射峰位于1000 nm的近红外光谱.这种现象对于提高硅太阳能电池的效率可能具有积极意义.     

Tc-P共掺杂单层MoS2光电特性的第一性原理计算

采用第一性原理的赝势平面波方法,对比研究了未掺杂和掺杂过渡金属Tc、非金属P及Tc-P共掺杂的单层MoS2的电子结构和光学性质.计算结果表明:掺杂改变了费米面附近的电子结构,使得导带向低能方向偏移,并且带隙由K点转化为Γ点,形成Γ点的直接带隙半导体.掺杂P使带隙值变小,形成p型半导体;掺杂Tc使带隙变宽,形成n型半导体;Tc-P共掺杂,由于p型和n型半导体相互调制,使得单层MoS2转变为性能更优的本征半导体;掺杂使光跃迁强度减小,且向低能方向偏移.     

硅基法布里—珀罗微腔的室温发光

提出了一种新型基于法布里 -珀罗 (F- P)微腔的发光器件结构 .它采用 PECVD方法制备的非晶硅 /二氧化硅结构作为微腔中的布拉格反射腔 ,非晶碳化硅薄膜作为中间光发射层 ,通过对一维方向光子的限制 ,使发光层荧光强度增强 ,谱线变窄 .通过调节发光层和反射腔膜厚及折射率 ,可以精确控制发光峰位 .实验结果证明该结构可望实现全硅基材料的强室温可见光发射 .