Er掺杂SiNP电子结构和光学性质的第一性原理研究

当硅基发光材料得到广泛应用时,为了给硅基材料的设计及应用提供理论依据,利用基于密度泛函理论的第一性原理,对Er掺杂在Si纳米晶粒不同位置的结构稳定性、电子与光学性质进行了研究.结果表明:Er掺杂在Si纳米晶粒的中心位置时,结构最稳定;Er掺杂后的Si纳米晶粒引入了杂质能级,最终导致禁带宽度变窄;掺杂后的Si纳米晶粒在低能区出现了一个新的吸收峰,当Er原子向表面位置移动时,新的吸收峰峰值逐渐减小,甚至消失.     

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.     

β-AgVO3一维材料的制备及其光学性能

以AgNO3和 NH4VO3为原料,采用水热法,通过调控反应体系pH值,制备了β-AgVO3纳米线、亚微米线及微米棒.采用X射线衍射(XRD)和场发射扫描电子显微镜(FE-SEM)对样品的组成和表面形貌进行了表征.紫外-可见光吸收测试表明所制得的不同尺寸的β-AgVO3一维材料均具有较宽的紫外-可见光吸收范围,通过计算得出β-AgVO3纳米线、亚微米线及微米棒的光学带隙分别为2.21 eV,2.17 eV和2.12 eV.     

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.     

沉积压力对磁控溅射纳米硅薄膜结构和性能影响

采用射频(RF)磁控溅射方法在玻璃衬底上制备了氢化纳米硅薄膜,研究了沉积压力(4～9 Pa)对薄膜结构和性能的影响.利用XRD、SEM、紫外-可见光分光光度计、傅立叶红外吸收光谱仪(FT-IR)及四探针电阻测试仪等对薄膜结构和性能进行了表征.结果表明:随着沉积压力的提高,薄膜结晶程度逐渐变差,晶粒尺寸降低;薄膜光学带隙在2.04～2.3 eV之间,且随着沉积压力的提高而增加;薄膜具有SiH、SiO、SiH2和SiH3振动吸收峰, 随着沉积压力的增加,SiH、SiH2振动吸收峰向高波数移动,薄膜方块电阻在132～96 Ω/□,且随着沉积压力的升高而降低.     

低压环境中外加氩气流对激光沉积纳米硅晶粒尺寸及分布的影响

采用脉冲激光沉积(PLD)技术,在烧蚀点正上方0.35 cm、距靶0.7 cm处引入Ar气流,保持环境气压0.3 Pa,烧蚀高阻抗单晶硅(Si)靶.在烧蚀点正下方0.35 cm,距靶0.5 cm、0.7 cm、1.4 cm、2.1 cm、2.8 cm、3.0 cm和3.5cm处水平放置衬底来收集纳米Si晶粒.利用原子力显微镜(AFM)、X射线衍射(XRD)、Raman散射对样品表面形貌和微观结构进行分析表征.结果表明:在引入气流前后,纳米Si晶粒的尺寸均随着与靶距离的增加而逐渐减小;在同一位置,引入气流比不引入气流晶粒尺寸小,面密度大;在3.0～3.5 cm处,不引入气流时的样品不再有纳米Si晶粒,而引入气流的还存在纳米Si晶粒.     

一步法制备BN/Si复合团簇结构

以球磨的B/BN混合物为原料,采用一步法在蘸有催化剂的硅片上合成了大量BN纳米刺包裹在Si纳米或微米线上的复合团簇结构.EDS和SAED表明外层的纳米刺是六方BN多晶,里面包裹的Si纳米或微米线则是立方的Si单晶.实验结果表明合成温度对BN/Si复合结构形成有重要影响,只有在1250 ℃以上的温度才会生成BN /Si复合团簇结构,另外只有当硅片与样品接触时才会形成复合产物.PL光谱显示复合产物在360 nm的激发下,其发光峰在303 nm(4.1 eV)和423 nm(2.93 eV)处.     

Cr掺杂锐钛矿相TiO2光学性质的第一性原理研究

本文对Cr掺杂TiO2进行了基于密度泛函理论的第一性原理研究.模拟计算了完整及Cr掺杂TiO2的电子结构,介电函数及吸收光谱的偏振特性.计算结果表明完整的锐钛矿型TiO2晶体在可见光范围内无吸收;掺Cr后晶体的禁带宽度减小到2.25 eV,吸收边红移,并在可见光区域出现了2.51 eV(495 nn)的吸收峰,表明Cr掺杂有利于提高TiO2对太阳光的吸收.计算结果与实验结果基本相符.     

不同颜色AlN单晶缺陷研究

通过物理气相传输(PVT)法在石墨系统中制备了绿色、无色和琥珀色氮化铝(AlN)单晶,在金属系统中制备了琥珀色AlN单晶.晶体中杂质含量测试结果表明石墨系统中琥珀色的AlN晶体比绿色和无色AlN晶体C、Si杂质含量低1～2个数量级,金属系统中琥珀色AlN晶体杂质含量最低,C、Si、O元素含量均在1018 cm-3级别.AlN晶体的吸收图谱和光致发光图谱的分析结果表明,AlN晶体存在着位于4.7 eV、3.5 eV、2.8 eV、1.85 eV的4个吸收峰,其中4.7 eV和3.5 eV的吸收峰导致了AlN吸收截止边的红移,该吸收峰分别源于碳占氮位(CN)的点缺陷和VAl与O杂质的复合缺陷,2.80 eV的吸收峰导致了AlN晶体的琥珀色,该吸收峰是C元素和O元素共同导致的,1.85 eV的吸收峰导致了AlN晶体的绿色,该吸收峰是Si元素和C元素导致的.     

镶嵌在SiO2基体中SiC纳米晶的紫外光致发光

将剂量为2×1016 cm-2的C+以60 keV的能量注入到SiO2薄膜中并进行了退火处理.从样品的室温光致发光(PL)光谱中观察到六个PL峰,其峰位分别处于2.601 eV、2.857 eV、3.085 eV、3.249 eV、3.513 eV和3.751 eV.其中3.249 eV处的PL峰与4H-SiC有关.而对于尚未见报道的3.751 eV处PL峰,进行了红外吸收和荧光激发(PLE)测试:在PLE谱4.429 eV处显示出一个对应于3.751 eV处的激发峰.在红外吸收谱上证实0.205 eV(1650cm-1)处的吸收峰与3.751 eV处发光峰的起源相关,从而推断在3.751 eV处的PL峰应起源于氧空位缺陷.     

用磁控溅射和退火方法制备多层锗纳米晶

以Si为衬底,SiO2+Ge为复合靶,用超晶格方法(SiO2+Ge层和SiO2 + GeO2层交替生长)和磁控溅射技术制备镶嵌于Si/Ge氧化膜中的多层Ge纳米晶.X射线衍射(XRD)结果表明:退火样品中有Ge纳米晶生成.Ge纳米晶的声子限域效应引起Raman散射谱的Ge-Ge振动峰向低频移动.X射线光电子能谱(XPS)分析表明Ge主要以Ge0和Ge4+形式分别存在于所制备的超晶格中的SiO2+Ge层和SiO2+GeO2层中.透射电子显微镜(TEM)研究表明,Ge纳米晶被限制在SiO2+Ge层中且结晶性好.实验结果说明,相比于通常的单层介质膜方法,用该超晶格方法极大地提高了Ge纳米晶的密度,尺寸和空间分布的均匀性.     

An interface clusters mixture model for the structure of amorphous silicon monoxide (SiO)

The present state of research on the structure of amorphous silicon monoxide (SiO) is reviewed. The black, coal-like modification of bulk SiO is studied by a combination of diffraction, microscopy, spectroscopy, and magnetometry methods. Partial radial distribution functions of SiO are obtained by X-ray, neutron and electron diffraction. Disproportionation of SiO into Si and SiO₂ is verified. High resolution TEM gives an upper limit of less than 2 nm for the typical Si cluster size. The Si K-edge electron energy-loss near-edge structure (ELNES) data of SiO are interpreted in terms of the oxidation states Si⁴⁺ and Si⁰. X-ray photoelectron spectroscopy gives first details about possible stoichiometric inhomogeneities related to internal interfaces. The wipe-out effect in the ²⁹Si MAS NMR signal of SiO is confirmed experimentally. The new estimation of the wipe-out radius is about 1.1 nm. First-time W-band, Q-band, and X-band ESR and SQUID measurements indicate an interfacial defect structure. Frequency distributions of atomic nearest-neighbours are derived. The interface clusters mixture model (ICM model) suggested here describes the SiO structure as a disproportionation in the initial state. The model implies clusters of silicon dioxide and clusters of silicon surrounded by a sub-oxide matrix that is comparable to the well-known thin Si/SiO₂ interface and significant in the volume because of small cluster sizes.     

Optical determination of the size distribution of CuCl nanocrystals in NaCl

We demonstrate the model-free determination of the size-distribution function f(R) of CuCl nanocrystals in NaCl by analyzing the absorption spectrum of the Z₃ exciton of CuCl. It is proved that the maximum of the exciton absorption coincides with the mean radius R̄. The number of nanocrystals with small sizes is much larger than predicted for Ostwald ripening. Thus, in addition to ripening processes as described by the popular Lifshitz–Slyozov–Wagner growth theory other mechanisms occur during cluster growth.     

EXAFS studies of nanostructured Finemet‐type alloys

The nanostructure of nanocrystalline Fe₆₆Cr₈Cu₁Nb₃Si₁₃B₉ alloys has been studied using extended X‐ray absorption fine structure (EXAFS) and analyzed by the cumulant method. Application of the cumulant method enables us to determine the nearest‐neighbor interatomic distance and the coordination number for chromium and copper atoms, and thus we are able to obtain detailed knowledge about the role of both Cr and Cu in the structure of nanocrystals at various stages of crystallization. A detailed analysis of the distribution of alloying elements in the grains and grain boundaries reveals the accumulation of Cr in the surrounding of Fe(Si) nanocrystals. The presence of Cr in the surroundings of Fe(Si) can influence the content's arrangement of the nanograins, allowing diffusion of Si atoms in the grain boundaries. Simulated X‐ray absorption spectra of the model produced by FEFF9.05 and the proposed Cu clustering of 19 atoms with average cluster size of about 0.4 nm show a good resemblance to the experimental data of the Cu k‐edge.     

HRTEM and GIXRD studies of CdS nanocrystals embedded in Al2O3 films produced by magnetron RF-sputtering

In this paper we report on the structural properties of as-grown CdS nanoparticles embedded in Al₂O₃ films produced by a magnetron RF-sputtering technique. Grazing incidence X-ray diffraction together with high-resolution transmission electron microscopy (HRTEM) and electron diffraction were used to study the crystallinity and morphology of the CdS nanocrystals. Depending on the deposition parameters, elongated or spherical nanocrystals were grown. HRTEM shows evidence of the growth of CdS nanocrystals at room temperature with sizes in the range of 3–8 nm, and indicates that the nanocrystals formed in the cubic phase during the early stages of the deposition process. Stress-free films were formed under selected deposition conditions.     

Optical constants and band gap expansion of size controlled silicon nanocrystals embedded in SiO2 matrix

Silicon nanocrystals (Si-NCs) with different sizes embedded in SiO₂ matrix were synthesized by phase separation and thermal crystallization of SiO_x/SiO₂ supperlattice approach. The optical constants and band gap expansion of Si-NCs have been investigated by spectroscopic ellipsometry, based on the Maxwell–Garnett effective medium approximation and the Forouhi–Bloomer optical dispersion model. Similar spectra shapes but smaller values of Si-NCs optical constants with respect to bulk crystalline Si is observed. With the size of Si-NCs decreasing from 6 nm to 2 nm, the band gap increases from 1.64 eV to 2.56 eV. The band gap expansion, as compared to bulk crystalline Si, which agrees with the prediction of first-principles calculations based on quantum confinement effect, is presented in this paper.     

La3Ga5SiO14晶体电子结构及光学性质的第一性原理研究

采用基于密度泛函的第一性原理平面波赝势法对La3Ga5SiO14晶体基态的几何参量、能带结构、态密度和光学性质进行了系统的研究.优化了La3Ga5SiO14晶体中原子的内部坐标,利用精确计算的能带结构、态密度和电荷密度等值线分析了晶体的吸收谱、介电函数、折射率,计算结果与实验符合较好,为La3Ga5SiO14晶体材料的分子设计与应用提供了理论依据.     

The thermal study of oxyfluoride glass with strontium fluoride

A thulium (Tm 3+) doped oxyfluoride glass ceramic containing SrF2 nanocrystals has been presented. Transparent glass ceramic was obtained by heat treating the glass from the SiO2-Al2O3-ZnO-SrF2 system at the first crystallization temperature. Cerammization of glass was studied by DTA/DSC, XRD and SEM methods. It has been found that nanocrystallization of SrF2 strongly depends on the ratio between the components and amount of SrF2. Moreover the rare earth dopant Tm3+ influenced on the thermal properties of glass. The formation of SrF2 nanocrystals in glass ceramic was confirmed by X-ray diffraction. X-ray diffraction analysis of the transparent glass ceramic revealed that the SrF2 nanocrystals are precipitated in the glass matrix. Analysis of the local atomic interactions in the structure of oxyfluoride glass has been used to explain the course of the crystallization.     

SiO2纳米线/纳米颗粒复合结构的制备及光致发光性能研究

采用热蒸发法制备了非晶SiO2纳米线/纳米颗粒复合结构,确定了非晶SiO2纳米线、微米颗粒及SiO2纳米线/纳米颗粒复合结构生长的工艺条件,并利用XRD、SEM、Raman、PL光谱等技术手段分析表征样品.实验结果表明,在不同的沉积温度范围内,生长样品的形貌和结构不同;SiO2纳米线/纳米颗粒复合结构的发光区与Si衬底明显不同,主要集中在黄绿光范围.     

MEMS用Si台面及SiO2/Si衬底上3C-SiC的LPCVD生长

本文报道用在Si台面及热氧化SiO2衬底上3C-SiC薄膜的LPCVD生长，反应生长使用的气体为SiH4和C2H4，载气为H2，采用光学显微镜、X射线衍射（XRD）、X射线光电子能谱（XPS）、扫描电镜（SEM）、以及室温Hall测试对所生长的3C—SiC材料进行了测试与分析，结果表明在3C-SiC和SiO2之间没有明显的坑洞形成。