氧对饵掺杂硅纳米晶粒电子结构和光学性质的影响

采用第一性原理,对O与Er共掺杂硅纳米晶粒的电子结构及光学性质进行了计算.计算结果表明:O原子的掺杂没有影响Er掺硅纳米晶粒的禁带宽度;Er掺硅纳米晶粒结构在紫外区的吸收峰因O原子的掺入明显加强,红外区源于Er原子的吸收峰峰值减小.     

提高掺铒硅基纳米材料发光效率的探索

本文中,我们以SiO2介质镶嵌的纳米晶Si薄膜(nc-Si/SiO2)作为基质,将稀土离子Er掺入其中所形成的nc-Si:Er3+/SiO2薄膜材料为主,介绍了nc-Si→Er3+之间的能量转移过程,探讨了实现各类掺Er的Si基纳米材料高效率发光的可能途径.这些方法主要包括:增强nc-Si→Er3+的能转移效率,提高有效Er的掺杂浓度,选择最佳的退火温度,增加Er-O发光复合体的浓度和制备新的Er掺杂Si基纳米结构等.这些方法对制备具有高发光效率的掺铒硅基纳米材料具有重要的实际意义.     

实现受激光发射探索Si基激光器

本文首先评论了近5年来各类Si基纳米材料在光增益和受激光发射特性研究方面所取得的最新进展.进而指出,晶粒有序的小尺寸和高密度纳米晶Si(nc-Si),具有载流子三维量子受限的局域化纳米结构和具有高激活浓度Er掺杂的nc-Si:Er/SiO2纳米薄膜,将是实现Si基激光器的主要有源区材料.最后,对这一领域的今后发展趋势进行了初步展望.预计在今后的3～5年内,实现Si基激光器的探索性研究高潮即将到来,并极有可能获得重大突破性进展,即在进一步提高发光效率的基础上,实现稳定可靠的光增益和受激光发射特性.而后再用3～5年的时间,通过优化结构形式与工艺技术,研制出具有器件实用化水平的Si基激光器.     

纳米Ag颗粒掺杂方式对NaYF4∶Yb3+/Er3+上转换发光材料发光性能的影响

利用水热法制备了Yb3+,Er3+共掺杂NaYF4上转换发光材料.在实验中引入Ag纳米溶胶,研究了Ag纳米颗粒对NaYF4∶ Yb3+/Er3上转换发光材料结构、形貌和光学性质的影响.通过X射线衍射(XRD)、扫描电子显微镜(SEM)以及荧光光谱仪对样品的结构、形貌和光学性能进行了研究.结果表明,生成NaYF4∶ Yb3 +/Er3+反应前加入Ag纳米颗粒可使NaYF4∶ Yb3+/Er3+粉末的衍射峰强度增强;生成NaYF4∶Yb3+/Er3+反应后加入Ag纳米颗粒会使六方相样品部分转变成立方相.生成NaYF4:Yb3+/Er3+发光材料前引入Ag纳米溶胶可以大大提升晶体的结晶质量;生成NaYF4∶Yb3+ /Er3+发光材料后引入Ag纳米溶胶,原有六棱柱直径变小,产物有新的球状晶体生成.生成NaYF4∶Yb3+/Er3+反应前加入Ag纳米颗粒,可使NaYF4∶ Yb3+/Er3+上转换材料的发光强度显著增强,与未掺杂Ag纳米颗粒相比发光强度增加约36;.     

硅铝共掺杂对TiO2薄膜结构及性能的影响

采用非水解溶胶-凝胶法制备了Si、Al共掺杂的TiO2薄膜.应用X射线衍射、紫外可见分光光度计研究了Si、Al掺杂对TiO2薄膜晶型转变、晶粒尺寸、光吸收性能及光催化性能的影响.结果表明:适量引入Si、Al后,可显著提高1000℃热处理后TiO2薄膜的光催化活性;当Si/Ti物质的量比为0.2时,薄膜由于混晶结构光催化活性最佳;Si、Al共掺杂能抑制TiO2的晶型转变及TiO2的晶粒生长,且Si、Al共掺杂的抑制作用比单一Si掺杂更有效;当Si/Ti物质的量比为0.15、Al/Ti物质的量比为0.05时,TiO2锐钛矿向金红石的转变温度从750℃提高到1200℃.     

Er:GaN微纳米晶发光性能研究

采用溶液化学方法制备了Er3+掺杂浓度为1at%的Er∶GaN微纳米晶材料。对退火前后材料的结构、形貌和发光性能进行了表征。结果表明:Er∶GaN微纳米晶样品为纯的六方GaN相。退火后出现晶粒长大现象,且氧含量降低,微纳米晶的结晶质量变好。退火处理后出现了Er3+相关的524 nm和547 nm的绿光峰,660 nm的红光峰。在980 nm激发下,在Yb,Er∶GaN微纳米晶样品中实现了上转换荧光发射,并观察到了和Er∶GaN微纳米晶相同的发光峰。     

基于第一性原理对硅取代、掺杂锯齿形石墨烯纳米带的电子结构及输运性质的研究

本文基于第一性原理对硅取代、掺杂石墨烯纳米带不同位置的电子能带结构、态密度及电子器件的电子输运性质进行了分析与研究.结果表明,锯齿形石墨烯纳米带(ZGNRs)在硅原子取代及掺杂后由原来的半导体态转变为金属态.在各种模型中,对于体系态密度有贡献的一般为原子指数为1、在p轨道的硅原子(Si1p);原子指数为2、在p轨道的硅原子(Si2p)和碳原子(C2p);少量的原子指数为1、在s轨道的氢原子(H1s)和碳原子(C1s).经分析,在各取代位置中两端硅原子取代的锯齿形石墨烯纳米带的体系能量最小,表明其为最有可能发生的取代位置.在掺杂位置中,体系能量计算结果显示填隙硅原子的能量更低,最有可能发生此种掺杂.电子输运性质的研究中,在所有的取代位置中单边硅原子取代组成的电子器件电子输运性质最好.在所有电子器件模型中电子输运性质最好的是填隙硅原子掺杂模型.     

Er掺杂ZnS纳米晶的合成及光致发光性能研究

以巯基乙酸(HSCH2COOH)为稳定剂,采用水热法合成了分散性好的ZnS∶ Er纳米晶,分别利用XRD、TEM,荧光光谱仪对其物相,形貌及光学性能进行了研究.结果表明:ZnS∶ Er纳米晶为闪锌矿ZnS结构,颗粒近似球形,平均粒度为5 ～8 nm.当Er3+掺杂摩尔浓度为6;,稳定剂巯基乙酸添加摩尔分数为2;,合成温度为120℃条件下得到了发光性能较好的Er离子掺杂ZnS纳米晶材料,并对其发光机理进行了探讨.     

Na、Lu掺杂Mg2Si的电子结构及光学性质的第一性原理计算

采用基于密度泛函理论的第一性原理赝势平面波方法,研究了未掺杂Mg2Si以及Na、Lu掺杂Mg2Si的电子结构和光学性质.计算结果表明:Na掺杂Mg2Si后,费米能级进入价带,呈p型导电;Lu掺杂Mg2Si后,费米能级进入导带,呈n型导电.未掺杂Mg2Si对于能量低于0.5eV的光子几乎不吸收,但Na、Lu掺杂的Mg2Si对于能量低于0.5eV的光子还存在较大的吸收,即Na、Lu掺杂改善了Mg2Si对红外光子的吸收.掺杂后,可见光区的吸收系数与反射率明显减小,这说明掺杂的Mg2Si在可见光区的透过率增大.计算结果为Mg2Si 基光电器件的设计与应用提供了理论依据.     

稀土离子Er3+掺杂Bi2WO6的第一性原理计算及可见光催化性能研究

采用溶剂热法合成了稀土离子Er3+掺杂Bi2WO6光催化剂.采用密度泛函理论(DFT)研究了Er3+掺杂Bi2WO6的晶体结构和电子结构.DFT计算结果表明,Er3+掺杂后在价带顶形成了Er杂质能级,Bi2WO6的带隙减小,有利于光生电子的生成和光生载流子的复合.实验结果表明,Er3+掺杂量对Bi2WO6的显微形貌影响不大.掺杂Er3+后,Bi2WO6的光催化性能得到显著提高,当掺杂4;摩尔比的Er3+时,产品的光催化性能最好,可见光照射150分钟后,可降解91.5;的罗丹明B,较未掺杂Bi2WO6的光催化性能提高了83;.     

磁控溅射法制备AlN: Er薄膜的XPS和PL研究

采用磁控溅射法,以Al/Er合金为靶材,在Si衬底上制备出AlN: Er薄膜.XRD分析结果表明样品为非晶态.XPS分析结果表明,制备的AlN具有良好的化学计量比,Er的含量为1 at;左右,氧很难避免,含量约为10;.光致发光光谱的测试表明,样品的PL光谱呈现宽谱之上叠加尖峰谱的特征,其中,尖荧光峰谱源于Er~(3+)的4f轨道直接激发跃迁,而宽谱则与Er~(3+)的4f轨道的间接激发跃迁和O杂质有关.     

Heteroepitaxial growth of InN layers on (1 1 1) silicon substrates

Indium nitride (InN) layers were grown on (1 1 1) silicon substrates by reactive magnetron sputtering using an indium target. Atomic force microscope, X-ray diffraction, and Raman spectroscopy analysis revealed that highly c-axis preferred wurtzite InN layers with very smooth surface can be obtained on (1 1 1) silicon substrates at a substrate temperature as low as 100 °C. The results indicate that the reactive sputtering is a promising growth technique for obtaining InN layers on silicon substrates at low substrate temperature with low cost and good compatibility with microelectronic silicon-based devices.     

Drying kinetics and segregation in a two-component anti-adherent coating studied by photoluminescence and Raman spectroscopies

It is presented a study on the drying kinetics and segregation of a two-component solvent-based polymeric coating containing a silicon-based additive as anti-adherent. For this purpose, micro-Raman spectroscopy was employed with a two fold goal: (i) to study the kinetics of the drying process through the characterization of the fluorescence emission as a function of drying time and, (ii) to analyze the phase segregation between the polymeric resin and the anti-adherent, by using confocal Raman spectroscopy to determine the chemical composition as a function of depth in dry films. The coatings were applied on silicon wafers.     

Er-doped hydrogenated amorphous silicon: structural and optical properties

The effect of erbium-doping on the structural and optical properties of hydrogenated amorphous silicon (a-Si:H) is investigated. Optical absorption and Raman spectra indicate that erbium doping introduces defect states, and that above a concentration of 0.27 at.%, induces strong structural disorder. The photoluminescence measurements show that erbium doping introduces non-radiative decay paths for carriers in a-Si:H, leading to decrease in both the Er³⁺ and intrinsic a-Si:H luminescence intensity when the Er concentration is increased to more than 0.04 at.%. The results are compared to that of Er-doped crystalline Si, and the possible excitation mechanisms of Er in a-Si:H are discussed.     

Substrate engineering for high efficiency thin film solar cells

The design considerations for a spectra modifying, light scattering layer for amorphous silicon solar cells were investigated. Efficient commercially available phosphors absorb one near IR photon and one near UV photon and emit one photon in the visible spectrum. Thereby such phosphors offer the possibility to convert two poorly utilized portions of the solar spectrum to photons that are converted to electric energy with high quantum efficiency in amorphous silicon-based solar cells. Large band gap, conductive, a-SiC:H and a-SiN:H are attractive matrices for phosphors as scattered light and emitted photons are thereby directed towards the underlying solar cell structure.     

Self-assembling of supramolecular erbium–oxygen clusters in magnetron plasma,and the optimization of erbium luminescence in a-SiOx:H〈Er, O〉 films

Films of erbium-doped amorphous hydrogenated silicon a-SiO_x:H〈Er, O〉 were fabricated by dc-magnetron sputtering at different concentrations of oxygen in the magnetron plasma and different areas of erbium metallic target. It was demonstrated that the increase of oxygen concentration in the plasma gaseous phase above ∼5 mol% leads to a sharp rise in the amount of oxygen bound to erbium in the a-SiO_x:H〈Er, O〉 films. Simultaneously, a smooth increase in the concentration of oxygen bound to matrix-forming elements (silicon, hydrogen) is observed. The increase of the area of erbium target, corresponding to the rise of concentration of erbium ions in the plasma, also favors the binding of erbium with oxygen. However, the content of erbium in the a-SiO_x:H〈Er, O〉 film (in atomic percents) significantly drops with intense binding of erbium with oxygen. These facts point to the formation of erbium–oxygen clusters, with a large number of oxygen atoms, which are probably formed in the magnetron plasma but are deposited as a separate species on the substrate in the reaction chamber. The intensity of erbium photoluminescence rises significantly in the region of formation of these large erbium–oxygen clusters. A ‘phase-transition’ model is formulated, describing the properties of a-SiO_x:H〈Er, O〉 films, based on the assumption of the formation of large erbium–oxygen clusters in the magnetron plasma. The size and composition of these clusters are determined. The model is semi-quantitatively consistent with all the experimental findings.     

Silicon nanocrystals as fast and efficient light emitters for optical gain

Light-emission and optical gain in a silicon-based material is an intensely studied scientific topic due to its possible application impact. In this article, we study colloidal dispersion of silicon nanocrystals with methyl-based capping. Excellent optical properties of this material include reasonably high luminescence quantum yield (20%) and fast radiative lifetime (10 ns), comparable to direct-bandgap semiconductors. Moreover, luminescence maximum situated in the yellow spectral region (570 nm) indicates lowered free-carrier absorption. Photoluminescence and FTIR measurements combined with ultrafine filtration show that the nanocrystals are dispersed in the solvent as single particles or small clusters, implying that scattering-related losses are also nearly eliminated.     

铒镱双掺的钒酸钇和铌酸锂晶体中的铒离子的上转换发光

利用J-O理论,计算了在铒、镱双掺的钒酸钇和铌酸锂晶体中的铒离子在室温下的晶场唯象参数Ωλ(λ=2,4,6)及辐射跃迁几率、无辐射跃迁几率和共振跃迁几率.考虑到铒、镱间的能量转移,写出了在这些晶体中的铒离子的速率方程.速率方程的解表明,在铒、镱双掺的钒酸钇晶体中的铒离子的550 nm的上转换发光,比它在铒、镱双掺的铌酸锂晶体中更为有效.这一理论结果与我们的实验观察结果一致.     

硅基Ⅳ族SiGeSn三元合金晶格结构、电子结构和光学性质的第一性原理

SiGeSn三元合金由于具有较二元合金更大的晶格和能带性质调控范围,是当前用于制作硅基激光器的热点材料。为全面且精确地研究其晶格结构、电子结构和光学性质,本文采用基于密度泛函理论(DFT)的第一性原理方法,并结合准随机近似和杂化泛函带隙修正,首先研究SiGeSn晶格常数及其弯曲系数的变化规律,并给出了解决GeSn二元晶格失配和压应变问题的方案。其次比较研究了SiGeSn与GeSn合金的能带结构,并通过态密度计算分析了Si的引入对合金带隙变化的物理机制。最后比较研究了SiGeSn与GeSn合金的介电函数谱、吸收系数、消光系数、反射率、折射率和发射率等光学性质。结果表明,SiGeSn晶格常数弯曲系数的变化与合金电负性差值的变化规律一致,Si-p电子态是SiGeSn合金带隙变化的最主要贡献。相比于同Sn浓度的GeSn合金,SiGeSn能保持直接带隙特征,且其带隙值和光吸收波长呈现更宽的变化范围。因此在拓宽硅基高效光源和光电探测器应用波段方面,SiGeSn相较于GeSn合金具有更大的应用潜力和优势。