H-induced dangling bonds in H-isoelectronic-impurity complexes formed in GaAs1-yNy alloys

Complexes formed by H and the isoelectronic impurity N in GaAs1-yNy alloys have been widely investigated because the significant effects of N on the GaAs properties and their passivation by H represent a unique tool for a defect engineering of semiconductors. However, available results still present a quite puzzling picture. Both the N-H2* and C2v complexes proposed by theory were challenged indeed by experimental results. In the present Letter, we disclose a double-faced behavior of a H atom interacting with an isoelectronic impurity: while H, on one side, binds to N and induces the formation of dangling bonds (DB) on its Ga neighbors, on the other side, it saturates these DBs, thus permitting the formation of multiple-H complexes. This peculiar H behavior fully explains the experimental findings and likely represents a general feature of H-isoelectronic-impurity interactions.     

Electron mass in dilute nitrides and its anomalous dependence on hydrostatic pressure

The dependence of the electron mass on hydrostatic pressure P in N-diluted GaAs1-xNx (x=0.10% and 0.21%) is investigated by magnetophotoluminescence. Exceedingly large fluctuations (up to 60%/kbar) in the electron mass with increasing P are found. These originate from a pressure-driven tuning of the hybridization degree between the conduction band minimum and specific nitrogen-related states. Present results suggest a hierarchy between different nitrogen complexes as regards the extent of the perturbation these complexes exert on the electronic properties of the GaAs host.     

n型砷化镓深能级发光的动力学分析

本文从实验上研究了n型砷化镓中深能级有关的阴极射线致发光的温度猝灭与激发强度的关系以及阴极射线致发光的瞬态特性。采用两种样品;在n型GaAs衬底上用MOCVD外延的n型GaAs（掺S）的样品和在此基础上800℃扩入放射性Cr51的样品。用SI阴极光电倍增管接收阴极射线致发光,利用光子计数和延迟符合技术进行测量。以单能级和双能级两种模型分别计算了发光的稳态强度和衰减动力学过程。     

Studies of electro-optical properties and band alignment of InGaPN/GaAs heterostructures by photoreflectance and photoluminescence

Photoreflectance (PR) and photoluminescence (PL) spectra are measured for a series of In_0.54Ga_0.46P_1−yN_y/GaAs heterostructures at temperatures ranging from 25 to 300 K. The redshifts of the PR and PL peaks indicate that the band gap of InGaPN is dramatically reduced as nitrogen is incorporated. The transition energies of the band edge at various temperatures are measured and least-squares fitted to the Varshni equation. With N incorporation, the PL peak energy exhibits a particular behavior with temperature, which is not observed in PR spectra. This is attributed to carrier localization at low temperatures resulting from N clusters in the samples. In addition, the emergence of additional peaks in PR spectra as N is incorporated implies that the band alignment switches from type I to type II, due to the lowering of the conduction band, thus forming a two-dimensional electron gas (2DEG) in the interface region between InGaPN and GaAs. The number of confined levels in the 2DEG is found to increase with N concentrations.     

Competition of N-passivation and Te-passivation in hydrogenation of Te-doped (Ga,In)(N,As)

(Ga,In)(N,As) lattice matched to GaAs with a band gap of 1 eV is employed as active material in high-efficiency III–V solar cells. Te-doped Ga_0.934In_0.066N_0.023As_0.977 layers were grown by metal-organic vapor-phase epitaxy on (1 0 0) GaAs. The samples were highly doped n-type with carrier concentrations ranging from about 10¹⁷–10¹⁹ cm⁻³. Pieces of the samples were hydrogenated with H-doses of 10¹⁸ ion/cm². The optical and electrical properties of the samples before and after hydrogenation were studied by low-temperature photoluminescence and magnetotransport. In undoped samples hydrogen is known to form N–H complexes which strongly reduce the local perturbation of the lattice due to nitrogen and thus reverse the N-induced global changes of the band structure. Combined analysis of photoluminescence and transport measurements on Te-doped samples, however, indicates a competition between N–H formation and passivation of the Te donor favoring the latter. Hardly any band structure changes due to hydrogenation are observed in these Te-doped samples, instead a strong reduction of the free-carrier concentration is observed after hydrogenation.     

K/GaAs(100)表面的氮化

K吸附层的存在能促进GaAs(100)表面在室温下的氮化.光电发射测量为此提供了证据.在将K/GaAs(100)暴露于纯氮以后，价带和芯能级谱均会出现显著变化：功函数有一定程度回升，价带谱中显露N2p峰，Ga2p和As2p芯能级谱中产生化学位移分量.就所研究的三种不同的K覆盖度(1/4，1/2和1ML)而言，1ML的那种显示了最强的促进作用. 关键词：     

Effect of thermal annealing on r.f. sputtering-deposited nanocrystalline GaN<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>As<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript> thin films

GaNAs thin films were deposited on Corning glass substrates by radio frequency (r.f.) sputtering in molecular nitrogen ambient. The stoichiometry in the GaNAs alloy was controlled by changing the nitrogen incorporation in the film during the growth process, through the variation of the r.f. power in the range 30–80 watts which produced films with N concentrations in the range: x = 0.85–0.90. The structural and optical properties of the GaNAs thin films were studied by X-ray diffraction (XRD), photoacoustic (PA) and photoluminescence (PL) spectroscopies. XRD measurements show a broad diffraction band with a peak close to the (002) diffraction line of the GaN hexagonal phase, and a slight shoulder at the position corresponding to the (111) GaAs cubic phase. The PA absorption spectra showed a remarkable shift to higher energies of the absorption edge as the r.f. power decreases corresponding to the films with higher N concentrations. Thermal annealing of the GaNAs films at temperatures of 450 °C produced a GaAs nanocrystalline phase with grain sizes in the range 10–13 nm, as confirmed by the XRD measurements that showed a well-defined peak in the (111) GaAs direction, and also by the PA spectra which showed an absorption band at energies around 1.45 eV due to the quantum confinement effects. PL spectra of thermal-annealed GaNAs films showed a very intense emission at 1.5 eV which we have associated to transitions between the first electron excited level and acceptor states in the GaAs nanocrystallites.     

氮分压对氮化锆薄膜颜色的影响规律研究

CIElab颜色空间坐标是氮化锆薄膜非常关键的技术指标,而氮分压对氮化锆薄膜颜色坐标有较大的影响。应用中频反应磁控溅射技术沉积氮化锆薄膜,通过对炉内分压强和氮化锆薄膜颜色的测量,绘制了氮分压对CIE颜色坐标L*,a*,b*值的影响曲线。发现随炉内氮分压的增大,薄膜颜色坐标a*,b*值呈环形曲线、L*值呈单调下降的变化趋势。并使用金属自由电子气模型对颜色变化趋势进行了理论分析。发现颜色坐标的变化是由于随氮分压增加,自由电子浓度降低引起等离子体频率降低造成的。对薄膜的X射线衍射谱(XRD)以及电阻率测量结果的分析表明,在氮分压较大时,颜色坐标L*的明显下降变化是由于Zr3N4等的禁带宽度小于可见光谱的极限造成的。     

Effects of hydrogen on the electronic properties of dilute GaAsN alloys

Nitrogen has profound effects on the electronic structure of GaAs, as only a few percent of N can drastically lower the band gap. It is, however, not recognized that the same amount of N can also qualitatively alter the electronic behavior of hydrogen: First-principles calculations reveal that, in GaAsN, a H atom bonds to N and can act as a donor in its own right, whereas in GaAs and GaN, H is amphoteric, causing passivation instead. At high Fermi energy and H concentration, a N complex with two H was found to have lower energy than the single-H configuration. By removing the effect of N, this electrically inactive complex restores the gap of GaAs.     

Mutual passivation of donors and isovalent nitrogen in GaAs

We study the mutual passivation of shallow donor and isovalent N in GaAs. We find that all the donor impurities, SiGa, GeGa, SAs, and SeAs, bind to N in GaAs:N, which has a large N-induced band-gap reduction relative to GaAs. For a group-IV impurity such as Si, the formation of the nearest-neighbor SiGa-NAs defect complex creates a deep donor level below the conduction band minimum (CBM). The coupling between this defect level with the CBM pushes the CBM upwards, thus restoring the GaAs band gap; the lowering of the defect level relative to the isolated SiGa shallow donor level is responsible for the increased electrical resistivity. Therefore, Si and N mutually passivate each other's electrical and optical activities in GaAs. For a group-VI shallow donor such as S, the binding between SAs and NAsdoes not form a direct bond; therefore, no mutual passivation exists in the GaAs:(S+N) system.     

GaAsN/GaAs量子阱在1 MeV电子束辐照下的退化规律

为研究GaAsN/GaAs量子阱在电子束辐照下的退化规律与机制,对GaAsN/GaAs量子阱进行了不同注量(1×1015,1×1016 e/cm2)1 MeV电子束辐照和辐照后不同温度退火(650,750,850℃)试验,并结合Mulassis仿真和GaAs能带模型图对其分析讨论。结果表明,随着电子注量的增加,GaAsN/GaAs量子阱光学性能急剧降低,注量为1×1015 e/cm2和1×1016 e/cm2的电子束辐照后,GaAsN/GaAs量子阱PL强度分别衰减为初始值的85%和29%。GaAsN/GaAs量子阱电子辐照后650℃退火5 min,样品PL强度恢复到初始值,材料带隙没有发生变化。GaAsN/GaAs量子阱辐照后750℃和850℃各退火5 min后,样品PL强度随退火温度的升高不断减小,同时N原子外扩散使得样品带隙发生约4 nm蓝移。退火温度升高没有造成带隙更大的蓝移,这是由于进一步的温度升高产生了新的N—As间隙缺陷,抑制了N原子外扩散,同时导致GaAsN/GaAs量子阱光学性能退化。     

Li_2NH晶体结构建模和电子结构的第一性原理研究

基于密度泛函理论的赝势-平面波方法,采用三种模型分别研究Li,N原子对N—H键方位的影响以及N—H键间的相互影响,得到了Li2NH的晶体结构和H原子的占位位置.计算结果表明:Li2NH晶体为层状结构,空间群为P42,晶胞中4个N—H键分为两层,层内N—H键为反平行排列,层间N—H键为垂直排列.态密度和电子局域函数(ELF)分析表明,N—H键呈明显的共价键特性,Li和N—H键呈明显的离子键相互作用.可逆储氢反应Li2NH+H2/LiNH2+LiH在温度0K时的反应焓为69.6kJ/molH2,与实验结果66kJ/molH2符合得较好.     

Pseudopotential calculations of the effect of displacement upon the impurity levels introduced by deep donor oxygen in GaAs,GaP, Si and nitrogen in diamond

Calculations of the effect of displacement upon deep donor levels suggest significant differences between groups IV and III–V semi-conductors. We conclude that oxygen in GaAs and GaP should possess tetrahedral symmetry and predict a large trigonal distortion for substitutional nitrogen in diamond. Our results indicate that the level due to N in diamond occurs in the $\text{upper}$ half of the band gap.     

Synthesis,Spectroscopic and Antimicrobial Investigations of Scandium(Ⅲ) Complexes with Four Kinds of Sulfa Drugs

Herein,this article was focused on the synthesis and discussed the spectroscopic characterizations of four new scandium(Ⅲ)sulfa-drug complexes.The nomenclature and symbols of these drugs were sulfadimidine(sulp-1),sulfanilamide(sulp-2),sulfamethoxazole(sulp-3)and sulfadiazine(sulp-4).The microanalytical and spectroscopic analyses which utilized in this study were micro-analyses,magnetic,FT-IR,UV-Vis techniques.The mid infrared spectra deduced that the four sulfa-drug chelates acts as a bidentate chelates with scandium(Ⅲ)ion via two nitrogen atoms of-NH2-Ar and-NH-SO2 groups.Also,the FTIR spectra of Sc3+complexes referred to the existed of new medium weak bands in the range of 500~400 cm^-1 due to stretching vibration bands ofν(M-N).The elemental analysis technique confirmed the 1∶2 stoichiometry between Sc3+ions and sulp ligand with molecular formula[Sc(sulp)2(Cl)2]·Cl.At room temperature,the results of magnetic measurements for the Sc(Ⅲ)complexes indicated that all of the synthesized complexes have a diamagnetic character with octahedral configuration.The electronic spectra of the free sulfa-drug ligands shows band at 275 and 310 nm which are intraligand charge transfer band.The electronic sbsorption spectra of the Sc3+complexes were recorded using DMSO solvent.The spectra of complexes display bands within 275~388 nm,which attributed toπ-π*,n-π*and charge-transfer M-LCT electronic transitions,which strongly favors the octahedral geometry around Sc(Ⅲ)metal ions.1HNMR spectra of complexes referred to the downfield proton shifts of the-NH2 and NHSO2 groups,which supported the place of coordination.The half maximal inhibitory concentration(IC50)of the ScⅢcomplexes was assessed against the human hepato cellular carcinoma(HepG-2)tumor cell line.     

Hydrogen bonding effects on the (15)N and (1)H shielding tensors in nucleic acid base pairs

The results of systematic ab initio calculations of (15)N and (1)H chemical shielding tensors in the GC base pair as a function of hydrogen bond length are presented for the first time. The hydrogen bond length characterized by the distance r(N...N) between purine N1 and pyrimidine N3 was varied between 2.57 and 3.50 A and the chemical shift tensors were calculated by the sum-over-states density functional perturbation theory. It is shown that the hydrogen bond length has a strong effect on the chemical shielding tensor of both imino proton and nitrogen, on their orientation, and, as a consequence, on the relaxation properties of both nuclei. For a nitrogen nucleus not involved in hydrogen bonding, the shielding tensor is nearly axially symmetric and almost collinear with the bond vector. As the length of the hydrogen bond decreases, the least shielding component sigma(11) deflects from the N-H vector and the shielding tensor becomes increasingly asymmetric. The significance of the presented results for the analysis of relaxation data and the efficiency of TROSY effects together with a summary of the relevant shielding parameters are presented and discussed.     

Optical properties of GaAs1−x N x alloys grown by molecular beam epitaxy

Optical properties of GaAs_1?x N _x alloys grown by molecular beam epitaxy using GaAs (001) as the substrate have been studied. These include photoluminescence (PL), cathodoluminescence (CL), photocurrent and photomemory effects. The low-temperature (77?K) PL characteristics were measured on samples with 0–0.105% N content. The wide emission band indicates the defective nature of the materials. The widening of the band for materials with increasing nitrogen concentration also suggested that the concentration of defect states in these materials dramatically increased with increasing nitrogen content. The PL and CL spectra for GaAs_1?x N _x layer 1854 did not show identical characteristics. Some layers showed a very sharp fall in photocurrent at low temperatures, indicating a very sharp photoquenching and an interaction between antisite, interstitial and vacancy defects. The photomemory effect, which causes photoquenching and the transition from the EL2 to the EL2? metastable state, was strongly influenced by the optical exposure and thermal history of the sample.     

An X-ray photoelectron spectroscopic study of some nickel (II) amine complexes

The X-ray photoelectron (XPS) spectra of several Ni(II) diamine complexes, a Ni(II) triamine complex and several Ni(II) diimine complexes are reported in terms of the Ni 2p, Cl 2p and N 1s core level binding energies. Theoretical models are presented to account for the quadratic relationship observed between XPS Ni 2p_{$\text{3}\text{2}$}binding energy shifts and the N-H infrared rocking frequency as related to these complexes. On the basis of this correlation, it is possible to discriminate between free counter-ions coordinated to the metal or involved in cluster-ion formation. Individual XPS data for these complexes are interpreted in terms of the intrinsic nature of the metal environment and an attempt is made to calculate the metal and donor nitrogen atomic charges for selected complexes.     

双氮原子掺入二氧化钛电子结构的第一原理研究

采用基于第一性原理的平面波超软赝势方法计算研究了双N原子掺入金红石相TiO_2的几何结构和电子结构.通过比较三种可能的掺杂方式的总能发现,两个氮原子占据两个相邻的B原子位置时具有最稳定的结构.电子结构分析表明,双N原子掺杂TiO_2出现了杂质能级,三种结构的能带间隙均减小,其中杂质原子最近邻占位时,带隙最小,随着两个杂质原子的距离增大,带隙会逐渐变大.     

闪电等离子体连续辐射谱特征分析

闪电等离子体光谱特征是在强连续辐射背景上叠加丰富的NⅡ,NⅠ,OⅠ,HⅠ线状谱,闪电回击通道温度可达万开以上,通道内氮分子和氧分子接近完全离解,分析连续谱时,不考虑各组分分子带状谱对连续谱的影响。使用摄谱范围在400~1 000 nm的无狭缝光栅摄谱仪记录云对地闪电放电光谱,在光谱可见区低频段观测到大量一价氮离子谱线,未观测到明显的其他离子谱,认为连续辐射机制主要由氮离子与自由电子相互作用产生,包括轫致辐射和复合辐射。等离子体温度在1×104 K以下时轫致辐射连续谱呈现出平谱特征,辐射强度较弱,随着等离子体温度升高在紫外段辐射强度增加,对可见段连续谱轮廓特征没有明显影响。对于复合辐射,设闪电等离子体符合局域热力学平衡和光学薄条件,以类氢离子经典辐射理论为基础,以冈特因子作量子力学修正,考虑到复合过程中自由电子被离子俘获,大概率出现在高激发状态,引入非类氢的复杂离子近似计算方法分析氮离子复合辐射过程,导出连续谱复合辐射系数与波长的函数关系,获得特定参数条件下氮等离子连续辐射谱特征曲线,与闪电连续谱轮廓观测结果比较,发现等离子体电子温度与连续辐射谱谱峰位置密切相关,认为通过对闪电连续谱轮廓拟合,能够可靠诊断闪电放电通道表面电子温度。研究认为氮离子实有效核电荷数Z*取值对连续谱特征也有显著影响,Z*取值小,连续谱跃变特征增强;Z*取值大,连续谱展宽特征增强,从而与实测谱轮廓底部背离增大。通过多次对比发现Z*取为2~4时,理论曲线与连续谱观测轮廓具有较好的一致性,Z*的取值范围由离子种类决定,引入离子有效核电荷数Z*,能够很好地解释闪电等离子体连续谱在特定波长出现跃变的特征。