纳米非晶氮化硅键态结构的X射线径向分布函数研究

本文用X射线径向分布函数法研究了室温到1000℃不同退火条件下的纳米非晶氮化硅样品的微结构和键合特征。观察到占庞大体积百分数界面不是“gas-like”结构,而是与非晶纳米粒子不同的新的短程序结构。Si—N键长和最近邻原子配位数(CN)均比传统Si₃N₄小,并存在大量的Si悬键和不饱和键。纳米氮化硅与传统Si₃N₄饱和共价键不同,是含有大量非饱和键和悬键的非典型共价键结构。由于键配位的不饱和特征,纳米非晶氮化硅的分子式应写作Si_3-xN_4-y。纳米非晶氮化硅出现强极性与非饱和键和悬键有密切的关系。 关键词：     

Si3N4/Si表面Si生长过程的扫描隧道显微镜研究

利用原位扫描隧道显微镜和低能电子衍射分析了Si的纳米颗粒在Si₃N₄/Si(111)和Si₃N₄/Si(100)表面生长过程的结构演变.在生长早期T为350—1075K范围内,Si在两种衬底表面上都形成高密度的三维纳米团簇,这些团簇的大小均在几个纳米范围内,并且在高温退火时保持相当稳定的形状而不相互融合.当生长继续时,Si的晶体小面开始显现.在晶态的Si₃N₄(0001)/S 关键词： 氮化硅 扫描隧道显微镜 纳米颗粒     

Si3N4在h-AlN上的晶体化与AlN/Si3N4纳米多层膜的超硬效应

采用反应磁控溅射法制备了一系列具有不同Si₃N₄层厚度的AlN/Si₃N₄纳米多层膜,利用X射线衍射仪、高分辨透射电子显微镜和微力学探针表征了多层膜的微结构和力学性能.研究了Si₃N₄层在AlN/Si₃N₄纳米多层膜中的晶化现象及其对多层膜生长结构与力学性能的影响.结果表明,在六方纤锌矿结构的晶体AlN调制层的模板作用下,通常溅射条件下以非晶态存在的Si₃N₄层在其厚度小于约1nm时被强制晶化为结构与AlN相同的赝形晶体,AlN/Si₃N₄纳米多层膜形成共格外延生长的结构,相应地,多层膜产生硬度升高的超硬效应.Si₃N₄随层厚的进一步增加又转变为非晶态,多层膜的共格生长结构因而受到破坏,其硬度也随之降低.分析认为,AlN/Si₃N₄纳米多层膜超硬效应的产生与多层膜共格外延生长所形成的拉压交变应力场导致的两调制层模量差的增大有关. 关键词： 3N₄纳米多层膜')" href="#">AlN/Si₃N₄纳米多层膜 外延生长 赝晶体 超硬效应     

AlN/Si3N4纳米多层膜的外延生长与力学性能

采用射频磁控溅射方法制备单层AlN, Si₃N₄薄膜和不同调制周期的AlN/Si₃N₄纳米多层膜.采用X射线衍射仪、高分辨透射电子显微镜和纳米压痕仪对薄膜进行表征.结果发现,多层膜中Si₃N₄层的晶体结构和多层膜的硬度依赖于Si₃N₄层的厚度.当AlN层厚度为4.0nm、 Si₃N₄层厚度 关键词： 3N₄纳米多层膜')" href="#">AlN/Si₃N₄纳米多层膜 外延生长 应力场 超硬效应     

微波等离子体化学气相沉积法制备C3N4薄膜的结构研究

采用微波等离子体化学气相沉积法,用高纯氮气(99.999%)和甲烷(99.9%)作反应气体,在单晶Si(100)基片上沉积C₃N₄薄膜.利用扫描电子显微镜观察薄膜形貌,表明薄膜由密排的六棱晶棒组成.X射线衍射和透射电子显微镜结构分析说明该薄膜主要由β-C₃N₄和α-C₃N₄组成,并且这些结果与α-C₃N₄相符合较好.由虎克定律近似关 关键词： 3N₄')" href="#">C₃N₄ 微波等离子体化学气相沉积法 薄膜沉积     

掺杂的非晶态硅基合金薄膜的高温电子自旋共振研究

本文研究了掺杂(B和P)和未掺杂的a-Si_1-xC_x:H和a-Si_1-xN_x:H膜在高温下的电子自旋共振(ESR)特性。ESR的测量是在温度连续变化的过程中进行的。实验结果表明:掺B的a-Si_1-xC_x:H和a-Si_1-xN_x:H膜的ESR吸收谱,可以分解成两种性质不同的ESR吸收谱的叠加(g₁≈2.005和g₂≈2.010),g₁是硅悬挂键(Si)的贡献,g₂是价带尾态定域化空穴的贡献。随温度的上升,定域化空穴的密度比Si下降得更快。在温度不太高时,定域化空穴的密度远大于Si,但在温度较高时,Si的贡献是主要的。 关键词：     

(Ca3N2)n(n=1—4)团簇结构与性质的密度泛函理论研究

用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G^*基组水平上对(Ca₃N₂)_n(n=1—4)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.并对最稳定结构的振动特性、成键特性、电荷特性和稳定性等进行了理论分析.结果表明,(Ca₃N₂)_n(n=1—4)团簇最稳定构型中N原子为3—5配位,Ca—N键长为0.231—0.251nm,Ca—Ca键长为0.295—0.358nm;N原子的自然电荷在-1.553e—-2.241e之间,Ca原子的自然电荷在1.035e—1.445e之间,Ca和N原子间相互作用呈现较强的离子性,Ca₃N₂和(Ca₃N₂)₃团簇有相对较高的动力学稳定性. 关键词： 3N₂)_n(n=1—4)团簇')" href="#">(Ca₃N₂)_n(n=1—4)团簇 密度泛函理论 结构与性质     

β-C3N4,β-Si3N4和β-Ge3N4的能带结构

采用基于密度泛函理论的线性丸盒轨道原子球近似(LMTO-ASA)从头计算方法,研究了β-C₃N₄,β-Si₃N₄和β-Ge₃N₄的能带结构,得到了它们的能隙分别为:4.1751,5.1788和4.0279eV。对于β-C₃N₄,由于N的部分2p电子占据了非键轨道,禁带宽度较窄;对于β-Si₃N_{4关键词：}     

掺铒Si/Al2O3多层结构中结晶形态对1.54 μm发光的影响

利用脉冲激光沉积的方法制备掺铒 Si/Al₂O₃多层结构薄膜,获得了由纳米结构的Si作为感光剂增强的Er³⁺在1.54 μm高效发光.利用拉曼散射、高分辨透射电镜和光致发光测量研究了在不同退火温度下（600—1000 ℃）纳米结构Si层的结晶形态变化,及对Er³⁺在1.54 μm的发光的影响特征.研究发现最佳发光是在退火温度600—700 ℃.在这个条件下纳米Si的尺寸和密度,Si和Er的作用距离以及Er^{3+ 关键词： 铒 纳米硅 能量转移 氧化铝}     

不同Ge组分a-Si1-xGex键合层对InGaAs/Si雪崩光电二极管性能的影响(英文)

采用非晶半导体中间层键合(SIB)实现键合界面失配晶格的阻断是实现高质量Si基InGaAs薄膜制备的最佳选择。本文在InGaAs/Si键合界面插入一层非晶锗硅(a-Si_1-xGe_x)键合层,模拟了不同Ge组分对InGaAs/Si APD复合率、能带、隧穿、电荷堆积等参数的影响。器件在室温下获得极低的暗电流(～10^-10A@95%雪崩电压),增益和增益带宽积分别高达30 GHz和60 GHz。本文将为低噪声近红外APD的研制提供理论指导。     

微波等离子体化学汽相沉积法沉积CNx膜的研究

对用微波等离子体化学汽相沉积法沉积在Si基片上的CN_x膜分别进行Raman散射、X射线光电子能谱、X射线衍射和扫描电子显微镜等技术的分析与测试. Raman散射的研究结果表明在CH₄与N₂的流量比低于1∶8时，CN_x膜的散射谱中以非晶石墨峰的形式出现.当流量比为1∶8时，则表现为较尖锐的C≡N键(2190cm^-1)的特征峰；从X射线光电子能谱的分析结果可以看出C，N成键的方式主要是C≡N键和C—N 关键词：     

激光法制备纳米a-SixNy:H的光谱及键结构研究

用红外吸收光谱和喇曼光谱对激光法制备的纳米a-Si_xN_y:H粉末及其加压成形块体的键结构进行研究,发现在a-Si_xN_y:H中存在着Si-N,Si-Si,Si-H,N-H,Si-O-Si及OH基团,讨论了块体及其退火后光谱畸变和键结构变化。 关键词：     

High-Resolution IR Spectroscopy of the N2O-H2O and N2O-D2O van der Waals Complexes

We report high-resolution infrared vibrational-rotational spectra of the weakly bound complexes N₂O-H₂O and N₂O-D₂O in the higher frequency N₂O stretching mode region (ν₃=2223.756693(124) cm⁻¹). The measurements were carried out using a free jet expansion in combination with a lead salt diode laser spectrometer. Rotational constants, quartic centrifugal distortion constants, and band origins have been derived for both isotopomers. The geometrical structure is determined using isotopic substitution. The deduced structure shows evidence for a second hydrogen bond interaction within the complex. The nonrigidity of the complexes gives rise to an internal rotation of the water molecule around its own C_2v symmetry axis. For N₂O-H₂O, a tunneling splitting arising from this internal motion has been observed in the spectra. According to symmetry considerations, the observed splitting in the spectrum of N₂O-H₂O corresponds to the difference between the tunneling frequencies in the ground and vibrationally excited states.     

4fN-15d energy levels of lanthanides: aquasi-angular-momentum approach and its application to Cs2NaYF6:Er3+

<正>The spin-orbit interaction of the 5d electron needs to be taken into account to give the proper energy structure for the 4f^N-15d configuration of heavy lanthanide ions occupying a site with ligands forming an octahedron.This paper derives theoretical results for the energy structure by treating the t₂ orbitals as quasi p orbitals and then using angular-momentum coupling techniques.An analytic expression for the electric dipole absorption line strengths between 4f^N multiplets and 4f^N-15d states is given in terms of various angular-momentum quantum numbers and re-coupling coefficients.The result is then applied to interpret the excitation spectrum of Cs₂NaYF₆:Er³⁺.The high-spin and low-spin states of Cs₂NaYF₆:Er³⁺ are discussed in terms of the wavefunctions obtained by using the developed theoretical model.     

M4,5N4,5N4,5 auger electron spectrum of Ba metal

The Al Kα excited M_4,5N_4,5N_4,5 Auger spectrum of Ba has been measured from the metallic sample evaporated on a Ag substrate. The spectrum has been decomposed into individual line components after the background subtraction. The decomposed spectrum has been compared with the theoretical spectrum calculated for the 4d^?2 final state configuration in the mixed coupling scheme applying jj-coupling for the initial state and intermediate coupling for the final state. The most prominent structure of the spectrum shows the two 4d-hole coupling, but the structure which is caused by the Auger transitions M_,45N_2,3V has also been observed. The screening of the core holes in Ba metal seems to be produced by (5d6s) electrons. The simple excited atom model HF-calculations give an Auger kinetic energy shift (metal-free atom) of 16.7 eV, which is comparable to the experimental value 14–18 eV.     

低能离子注入形成氮化硅薄膜特性的研究

低能离子束与表面相互作用主要呈现溅射、注入等现象。本文研究了在1.35keVN₂⁺离子注入形成氮化硅的特性,并研究了注入和溅射的并存过程。在高剂量、低能(<10keV)注入的情况下,提出了有效剂量的概念,并建立了刻蚀速率、射程与有效注入剂量的关系。还用俄歇电子能谱(AES)、X射线光电子能谱(XPS)、透射电子显微镜(TEM)、背散射分析(RBS)测定了薄膜的有关特性。 关键词：     

Structural, electronic and thermodynamic properties of cubic Zn3N2 under high pressure from first-principles calculations

The structural, electronic and thermodynamic properties of cubic Zn₃N₂ under hydrostatic pressure up to 80 GPa are investigated using the local density approximation method with pseudopotentials of the ab initio norm-conserving full separable Troullier-Martin scheme in the frame of density functional theory. The structural parameters obtained at ambient pressure are in agreement with experimental data and other theoretical results. The change of bond lengths of two different types of Zn-N bond with pressure suggests that the tetrahedral Zn-N bond is slightly less compressible than the octahedral bond. By fitting the calculated band gap, the first and second order pressure coefficients for the direct band gap ofthe Zn₃N₂ were determined to be 1.18×10⁻² eV/GPa and −2.4×10⁻⁴ eV/(GPa)², respectively. Based on the Mulliken population analysis, Zn₃N₂ was found to have a higher covalent character with increasing pressure. As temperature increases, heat capacity, enthalpy, product of temperature and entropy increase, whereas the Debye temperature and free energy decrease. The present study leads to a better understanding of how Zn₃N₂ materials respond to compression.     

Capturing properties of a threefold coordinated silicon atom in silicon nitride: Positive correlation energy model

The electronic structure and capturing properties of threefold coordinated silicon atoms (≡Si·) and the Si-Si bond in silicon nitride (Si₃N₄) were studied using the ab initio density functional theory. The results show that the previously proposed negative correlation energy (NCE) model is not applicable to Si₃N₄. The NCE model was proposed for interpreting the absence of the ESR signal for threefold coordinated silicon defects and suggested that an electron can transfer between two silicon defects. We proposed that the absence of this ESR signal is due to the creation of neutral diamagnetic Si-Si defects in Si₃N₄. This model offers the most fundamental theory for explaining the hole localization (memory) effect in silicon nitride.     

N2第二正带系发射光谱的理论计算及实验研究

本文利用分子光谱理论系统的计算和分析N₂第二正带系(C³∏_u→B³∏_g)的发射光谱, 以研究光谱强度的分布规律与不同温度条件和气体条件的关系. 基于N₂的三重态能级结构特性, 重点计算和讨论了发射光谱的概个重要参数: 通过求解高、低电子态的哈密顿矩阵得到了振转能级特性; 利用r质心近似法求取了能级间跃迁的电偶极矩函数和爱因斯坦跃迁概率; 进而计算了不同振动和转动温度条件下谱线的强度分布. 进行了N₂和Ar的混合放电实验, 利用实验光谱数据同理论结果进行拟合分析, 确定了N₂分子的振动温度和转动温度分别约为4300 K和800 K. 另外由于潘宁离化效应, N₂浓度减小时谱线强度呈现先增强后减弱的趋势. 实验结果很好的验证了N₂第二正带系光谱理论计算的正确性.