Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.

Chemical trends of defect formation in Si quantum dots: The case of group-III and group-V dopants

Using first-principles methods, we have systematically calculated the defect formation energies and transition energy levels of group-III and group-V impurities doped in H passivated Si quantum dots (QDs) as functions of the QD size. The general chemical trends found in the QDs are similar to that found in bulk Si. We show that defect formation energy and transition energy level increase when the size of the QD decreases; thus, doping in small Si QDs becomes more difficult. B-Si has the lowest acceptor transition energy level, and it is more stable near the surface than at the center of the H passivated Si QD. On the other hand, P-Si has the smallest donor ionization energy, and it prefers to stay at the interior of the H passivated Si QD. We explained the general chemical trends and the dependence on the QD size in terms of the atomic chemical potentials and quantum confinement effects.

Design of shallow acceptors in ZnO: First-principles band-structure calculations

p-type doping is a great challenge for the full utilization of ZnO as short-wavelength optoelectronic material. Due to a large electronegative characteristic of oxygen, the ionization energy of acceptors in ZnO is usually too high. By analyzing the defect wave-function character, we propose several approaches to lower the acceptor ionization energy by codoping acceptors with donor or isovalent atoms. Using the first-principles band-structure method, we show that the acceptor transition energies of V-Zn-O-O can be reduced by introducing F-O next to V-Zn to reduce electronic potential, whereas the acceptor transition energy of N-O-nZn(Zn) (n=1-4) can be reduced if we replace Zn by isovalent Mg or Be to reduce the anion and cation kinetic p-d repulsion, as well as the electronic potential.

Photoluminescence and capacitance transients in highly Mg-doped GaN

Behaviors of the photoluminescence blue-band and near-bandgap peak and the relevant thermal ionization energies of the shallow and deep Mg-related acceptors have been studied, respectively. The 2.989 eV blue-band is attributed to the deep donor-acceptor-pair transitions involving a deep Mg-related acceptor at E-v+0.427 eV. The blueshift with increasing excitation power is explained by variation in the contribution of close and distant donor-acceptor-pairs to the luminescence. The redshift with increasing temperature results from thermal release of carriers from close donor-acceptor-pairs. The 3.26 eV near-bandgap peak is attributed to the shallow donor-acceptor-pair transitions involving a shallow Mg-related acceptor at E-v+0.223 eV. The relevant thermal ionization energies of the shallow and deep Mg-related acceptors, being about E-v+0.16 and E-v+0.50eV, are determined from deep-level transient Fourier spectroscopy measurements.

A density-functional study of small titanium clusters

The atomic structures and electronic properties of small Ti-N (N=2-10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the titanium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti-7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti-8 cluster some features of the electronic structure of the titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented. (C) 2000 American Institute of Physics. [S0021- 9606(00)30544-X].

Photoluminescence of Eu2+ doped ZnS nanocrystals

Eu2+ doped ZnS nanocrystals exhibit new luminescence properties because of the enlarged energy gap of nanocrystalline ZnS host due to quantum confinement effects. Photoluminescence emission at about 520 nm from Eu2+ doped ZnS nanocrystals at room temperature is investigated by using photoluminescence emission and excitation spectroscopy. Such green emission with long lifetime (ms) is proposed to be a result of excitation, ionization, carriers recapture and recombination via Eu2+ centers in nanocrystalline ZnS host.

DX-like centers in n-type Al-doped ZnS1-xTex grown by molecular-beam epitaxy

Al-related DX-like centers were observed in n-type Al-doped ZnS1-xTex epilayers grown by molecular-beam epitaxy on GaAs substrates. The capacitance-voltage measurement, deep-level transient spectroscopy, and photoconductivity spectroscopy revealed that the behaviors of Al donors in ZnS1-xTex were similar to the so-called DX centers in AlxGa1-xAs. The optical ionization energies (E-i) and emission barriers (E-e) for the observed two Al-related DX-like centers were determined as E-i similar to 1.0 and 2.0cV and E-e similar to 0.21 and 0.39 eV, respectively. It was also shown that the formation of Al-related DX-like centers resulted in a significantly large lattice relaxation in ZnS1-xTex. (C) 2000 Elsevier Science B.V. All rights reserved.

Mechanism on exciton-mediated energy transfer in erbium-doped silicon

Exciton-mediated energy transfer model in Er-doped silicon was presented. The emission intensity is related to optically active Er concentration, lifetime of excited Er3+ ion and spontaneous emission. The thermal quenching of the Er luminescence in Si is caused by thermal ionization of Er-bound exciton complex and nonradiative energy back-transfer processes, which correspond to the activation energy of 6.6 and 47.4 meV, respectively. Er doping in silicon introduces donor states, a large enhancement in the electrical activation of Er (up to two orders of magnitude) is obtained by co-implanting Er with O. It appears that the donor states are the gateway to the optically active Er. (C) 2000 Elsevier Science B.V. All rights reserved.

p-type co-doping study of GaN by photoluminescence

Photoluminescence measurements were performed on p-type co-doping effects of C, As, and Mg in GaN. The dopants were incorporated into GaN by ion implantation performed at 77 K. We find that the 3.42 eV luminescence line is sensitive to hole concentration, and propose that after cartful calibration the 3.42 eV line may be used as a probe to measure hole concentration in GaN. Simply doping one kind of accepters will not result in holes, while co-doping can substantially improve p-type doping efficiency. As + C and As + Mg co-doping induce an acceptor level of 180 meV above the valence band. Mg + C co-doping is the most promising method for p-type doping, the related acceptor level is determined to be as shallow as 130 meV. The improvement of the doping efficiency by co-doping is probably due to the decrease of the acceptor ionization energy. (C) 1999 Elsevier Science B.V. All rights reserved.

Vertical PIN ultraviolet photodetectors based on 4H-SiC homoepilayers

Vertical PIN ultraviolet photodetectors based on 4H-SiC homoepilayers are presented. The growth of the 4H-SiC homoepilayers was carried out in a LPCVD system. The size of the active area of the photodetector was 300 x 300 mu m(2). The dark and illuminated I-V characteristics were measured at reverse biases from 0 V to 30 V at room temperature. The illuminated current was at least two orders of magnitude higher than the dark current at a bias of below 12 V. The photoresponse was measured from 200 nm to 400 nm at different reverse biases and the peak values of the photo response were located at 3 10 nm. The calculated spectral detectivity D* was shown to be higher than 10(13) cmHz(1/2)/W from 260 to 360 nm with a peak value of 5.9 x 10(13) cmHz(1/2) /W at 310 nm. The peak value of the photoresponse was hundreds of times higher than the response at 400 nm, which showed the device had good visible blind performance. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Excitonic optical absorption in semiconductors under intense terahertz radiation

The excitonic optical absorption of GaAs bulk semiconductors under intense terahertz (THz) radiation is investigated numerically. The method of solving initial-value problems, combined with the perfect matched layer technique, is used to calculate the optical susceptibility. In the presence of a driving THz field, in addition to the usual exciton peaks, 2p replica of the dark 2p exciton and even-THz-photon-sidebands of the main exciton resonance emerge in the continuum above the band edge and below the main exciton resonance. Moreover, to understand the shift of the position of the main exciton peak under intense THz radiation, it is necessary to take into consideration both the dynamical Franz-Keldysh effect and ac Stark effect simultaneously. For moderate frequency fields, the main exciton peak decreases and broadens due to the field-induced ionization of the excitons with THz field increasing. However, for high frequency THz fields, the characteristics of the exciton recur even under very strong THz fields, which accords with the recent experimental results qualitatively.

Reduce of threshold of laser inducing breakdown in atmosphere by introducing an electric spark

We report laser-generated plasmas in atmosphere with electrical spark generated by a synchronization circuit. The breakdown thresholds under the conditions that the electrical spark is used and not used are compared. The breakdown threshold has a distinct decrease after the electrical spark is used. Breakdown thresholds as a function of atmosphere pressure have also been measured at laser wavelengths 532 nm and 1064 rim for the laser pulse width of 15ns. We also discuss the principle and performances of the ionized atmosphere by Nd:YAG laser under the condition of electrical spark introduction. Multiphoton ionization and cascade ionization play important roles in the whole process of atmosphere ionization. The free electron induced by electrical spark can supply the initialization free electron number for multiphoton ionization and cascade ionization. A model for breakdown in atmosphere, which is in good agreement with the experimental results, is described.

MALDI-TOF质谱技术在高聚物分析中的应用及新基质的筛选

利用MALDI-TOF质谱研究了非极性高聚物PS，通过此研究获得了PS的分子量、分子量分布和重复单元等信息。同时利用同位素分析和PSD-MALDI-TOF质谱证明了[M+Ag3]+的存在。并在此基础上，推断出了PS的端基结构信息，这在大分子高聚物端基分析方面尚属首次。 利用MALDI-TOF质谱研究了MALDI条件下四种黄酮类化合物在银簇合离子形成过程中的作用以及影响。结果表明，有机物中对紫外区激光有较强吸收的不饱和结构、影响有机物离子化的基团以及影响π-d共轭的空间位阻效应的基团都是影响银簇合离子形成的重要因素。 利用MALDI-TOF质谱结合PSD-MALDI-TOF碎片信息对两嵌段共聚物MPEG-PCL进行了研究。准确地分析了嵌段共聚物的嵌段长度和嵌段分布情况，为更好地认识和应用这类嵌段共聚物提供了重要的依据，同时也建立了分析这类嵌段共聚物的方法。 利用MALDI-TOF 质谱对具有特异物化性能的共聚物—超支化聚酯酰胺进行了研究。通过对质谱结果的分析，揭示了聚合过程中出现的多种现象及产生这些现象的原因，这对优化此类超支化聚酯酰胺的反应条件有着非常重要的意义。 结合基质的应用现状和作为基质应具备的条件，对六种含有酚羟基的弱酸性黄酮类化合物进行了筛选研究。讨论了它们成为基质的可能性以及它们在MALDI-TOF质谱实验中的应用表现，确定了其中四种黄酮类化合物可以作为有效的基质。 总结了MALDI-TOF质谱分析特殊样品的思路与经验，有些种类的样品是首次得到成功地分析。这对从事MALDI-TOF质谱分析的工作者有一定的参考价值，同时也对开拓MALDI-TOF质谱分析的应用范围有着极其重要的意义。

虎眼万年青化学成分及抗癌药与DNA相互作用的电喷雾质谱研究

首先，对虎眼万年青中化学成分进行了分离提取研究，采用柱层析和薄层层析等方法，并利用电喷雾质谱技术跟踪洗脱流分，首次从虎眼万年青氯仿提取物中分离得到两个新化合物。其一为单菇内酷loliolide，通过FT－ICRMS高分辨质谱、IR和NMR等手段对其结构进行了确定，并通过IHNMR和旋光法确定了其绝对构型。此外，还利用电喷雾多级串联质谱（ESI一MSn）技术对其质谱裂解规律进行了系统研究，其分析结果与NMR解析结果完全一致，建立了该类化合物结构解析的简便、快速的质谱新方法；另一化合物为生物碱类化合物，采用电喷雾多级串联质谱技术对其质谱裂解规律进行了详细研究，并对其结构进行了初步推断，进一步的NMR结构确定正在进行中。其次，对虎眼万年青多糖成分进行了分离提取研究，并结合体外抑瘤活性评价实验，确定了两种具有抑瘤生物活性的多糖成分OC一2一1一c和OC一2一卜d。并通过SDS凝胶电泳和糖基组成分析，初步证明了虎眼万年青中的活性多糖成分为阿拉伯半乳糖蛋白（AGPs），为进一步研究虎眼万年青抗肿瘤活性提供了基础数据和理论指导。此外，还对虎眼万年青中的微量元素及其溶出率进行了初步的研究，研究结果表明，其水煎液中Cu/Zn比值明显低于癌症患者血清中的Cu/Zn比值，因此，虎眼万年青可能有助于调节癌症患者体内的Cu、Zn平衡，从而达到抗癌目的；而虎眼万年青中Se、Ge含量很低，不能作为两种微量元素的药用来源。为了进一步研究抗癌药物的作用机理，我们采用电喷雾质谱技术，对三种临床疗效较好的抗癌药物与DNA相互作用进行了系统的研究，确定了复合物的化学计量比及其结合的特异性，并利用竞争实验方法，研究了抗癌药物的相对结合强度。质谱实验结果与液相行为完全一致，其中抗癌药物米托葱醒为首次利用质谱进行研究。最后，采用电喷雾质谱技术，对硝酸盐离子簇合物进行了详细研究，发现了双电荷簇合物离子，并且在离子簇合物中还发现了魔数规律的存在。利用电喷雾多级串联质谱技术，研究了双电荷簇合物离子的质谱裂解规律，并对其稳定性进行了分析。此外，还讨论了溶液浓度和毛细管温度对离子簇合物形成的影响规律。