Band structure parameters of zinc-blende GaN, AlN and their alloys Ga1-xAlxN

The electronic properties of wide energy gap zinc-blende structure GaN, AlN and their alloys Ga1-xAlxN are investigated using the empirical pseudopotential method. Electron and hole Effective mass parameters, hydrostatic and shear deformation potential constants of the valence band at Gamma and those of the conduction band at Gamma and X are obtained. The energies of Gamma, X, L conduction valleys of Ga1-xAlxN alloy versus Al fraction x are also calculated. The information will be useful for the design of lattice mismatched heterostructure optoelectronic devices in the blue light range.

Growth of 0.55eV-GaInAsSb Quaternary Alloy Films for a Thermophotovoltaic Device by Liquid Phase Epitaxy

Lattice matched Ga_(1-x)In_xAs_ySb_(1-y) quaternary alloy films for thermophotovoltaic cells were successfully grown on n-type GaSb substrates by liquid phase epitaxy. Mirror-like surfaces for the epitaxial layers were achieved and evaluated by atomic force microscopy. The composition of the Ga_(1-x)In_xAs_ySb_(1-y) layer was characterized by energy dispersive X-ray analysis with the result that x = 0.2, y = 0.17. The absorption edges of the Ga_(1-x)In_xAs_ySb_(1-y) films were determined to be 2. 256μm at room temperature by Fourier transform infrared transmission spectrum analysis, corresponding to an energy gap of 0.55eV. Hall measurements show that the highest obtained electron mobility in the undoped p-type samples is 512cm2~/(V·s) and the carrier density is 6. 1×10~(16)cm~(-3) at room temperature. Finally, GaInAsSb based thermophotovoltaic cells in different structures with quantum efficiency values of around 60% were fabricated and the spectrum response characteristics of the cells are discussed.

The role of hydrogen in semi-insulating INP

Complexes of vacancy at indium site with one to four hydrogen atoms and isolated hydrogen or hydrogen dimer and other infrared absorption lines, tentatively be assigned to hydrogen related defects were investigated by FTIR. Hydrogen cam passivate imperfections, thereby eliminating detrimental electronic states from the energy bandgap. Incorporated hydrogen can introduce extended defects and generate electrically-active defects. Hydrogen also can acts as an actuator for creating of antistructure defects. Isolated hydrogen related defects(e.. H-2*) may play an important role in the conversion of the annealed wafers from semiconducting to the semi-insulating behavior. H-2* may be a deep donor, whose energy level is very near the iron deep acceptor level in the energy gap.

Epitaxial growth of SiC on complex substrates

Epitaxial growth of SiC on complex substrates was carried out at substrate temperature from 1200 degreesC to 1400 degreesC. Three kinds of new complex substrates, c-plane sapphire, AlN/sapphire, and GaN/AlN/sapphire, were used in this study. We obtained a growth rate in the range of 1-6 mum/h. Thick (6 mum) SIC epitaxial layers with no cracks were successfully obtained on AlN/sapphire and GaN/AlN/sapphire substrates. X-ray diffraction patterns have confirmed that single-crystal SiC was obtained on these complex substrates. Analysis of optical transmission spectra of the SIC grown on sapphire substrates shows the lowest-energy gap near 2.2 eV, which is the value for cubic SiC. The undoped SIC showed n-type electrical conductivity. (C) 2001 Elsevier Science B.V. All rights reserved.

Charge-sensitive deep level transient spectroscopy of helium-ion-irradiated silicon, as-irradiated and after thermal annealing

Electrically active defects in the phosphor-doped single-crystal silicon, induced by helium-ion irradiation under thermal annealing, have been investigated. Isothermal charge-sensitive deep-level transient spectroscopy was employed to study the activation energy and capture cross-section of helium-induced defects in silicon samples. It was shown that the activation energy levels produced by helium-ion irradiation first increased with increasing annealing temperature, with the maximum value of the activation energy occurring at 873K, and reduced with further increase of the annealing temperature. The energy levels of defects in the samples annealed at 873 and 1073K are found to be located near the mid-forbidden energy gap level so that they can act as thermally stable carrier recombination centres.

Isospin-dependent pairing interaction from nuclear matter calculations

The isospin dependence of the effective pairing interaction is discussed on the basis of the Bardeen, Cooper, and Schrieffer theory of superfluid asymmetric nuclear matter. It is shown that the energy gap, calculated within the mean field approximation in the range from symmetric nuclear matter to pure neutron matter, is not linearly dependent on the symmetry parameter owing to the nonlinear structure of the gap equation. Moreover, the construction of a zero-range effective pairing interaction compatible with the neutron and proton gaps in homogeneous matter is investigated, along with some recent proposals of isospin dependence tested on the nuclear data table.

奇奇核158Ho和124Cs高自旋态的实验研究

奇奇核作为研究准质子和准中子间相互作用的独特侯选核，近年来，人们给予了越来越多的关注。奇奇核高j组态带中观测到的低自旋旋称反转现象(Signature inversion)已成为原子核高自旋态领域中一个十分活跃的研究课题。近十年来，一系列基于二准粒子加转子模型框架的计算结果表明，奇奇核中这两个准粒子之间的相互作用与旋称反转现象的发生密切相关。相对于偶偶核和奇A核，奇奇核的能级结构更复杂一些，实验上对其高自旋态的研究比较困难，这主要体现在实验上所提供的许多奇奇核的能级纲图存在着一定程度的不确定性，例如能级的激发能位置、转动带的组态、自旋和宇称的指定，甚至在纲图结构、级联系列的核素归属等方面都有一些问题。其中，转动带能级自旋的指定直接关系到准粒子能量的劈裂属性(即正常劈裂还是反常劈裂、旋称反转发生在低自旋区还是高自旋区及旋称反转的发生位置等)：自旋的奇偶性定错了，会导致本来是反转的旋称劈裂变成不反转的(反之亦然)；自旋值定错了△I，会导致旋称反转的位置发生相应的漂移。由于实验上奇奇核转动带能级自旋指定的混乱局面，掩盖了旋称反转现象的客观规律，使得相关理论模型的计算结果得不到及时检验。基于激发能系统学分析方法、以顺排角动量相加性为判据，我们曾对A～160轻稀土区的πhl_(11/2)direct X vi_(13/2)转动带(17个核素)和A～130过渡区的πh_(11/2)direct XVh_(ll/2)转动带(20个核素)进行了系统研究，对其中20个核的自旋数据提出质疑、并提出了相应的修正方案，在此基础上总结了两核区旋称反转现象的系统规律。利用激发能系统学方法指定奇奇核转动带的能级自旋，主要遵循以下三点原则：①自旋奇偶性：根据推转壳模型的描述，当准粒子处于优惠态(Favored)时、较非优惠态(Unfavored)具有更大的顺排角动量。这样，通过对转动带中两signature分支系列的i_x大小的比较，可以辅助推断能级自旋的奇偶性；②顺排角动量相加性：在忽略p-n剩余相互作用条件下，奇奇核中总的顺排角动量近似等于相邻奇A核中相应组态带提取的准粒子顺排角动量之和。这样，利用i_x对自旋值比较敏感的特点，可以推断出能级自旋取值的大致范围；③激发能系统性分析：由于集体转动反映大量核子的集体行为，少数核子的改变不会对这种运动产生明显影响，利用转动惯量的组态相关特性，在一组同位素或同中子素系列链中，对应一定内禀结构的转动带，随着质子数或中子数的均匀递增，能级能量应表现光滑的变化趋势(即不发生突变)。这三个方面基于不同角度、相对独立地指定转动带自旋。其结论的统一、往往可以给出正确的自旋数据。然而，必须指出的是：系统学分析过程是一种经验方法，并不具有严格的理论基础，上述的自旋修正以及总结出的旋称反转规律，必须得到实验核谱学测量的支持。基于这一思想，针对两核区，我们分别选择情况较为阿典型的奇奇核~(158)Ho和~(124)Cs进行了集中的实验测量。本论文的主要研究目标就是要建立两核中晕带与低激发态或基态的联系，找出原纲图中错误自旋指定的原因所在，验证系统学结论的有效性，并用旋称反转的实验规律性对理论模型的系统计算结果进行检验。(一)奇奇核~(158)58Ho高自旋态的实验研究在原子能研究院的HI-13串列加速器上，通过~(152)Sm(~(11)B，5nγ)~(158)Ho融合蒸发反应(束流轰击能E_(lab)=60 MeV)、对目标核~(158)Ho的高自旋态进行布居。探测阵列由八个高纯锗探测器构成，为了提高低能射线的收集效率，使用了一个平面型高纯锗探测器。分别进行了激发函数曲线测量、γ-γ-t符合测量和剩余放射性测量。数据反演后，两重符合总记数～120x10~6。实验结果概括如下：1．建立了基态带，组态指定为：{πh_(11/2)[523]7／2-direct Xvh_(9/2)[521]3／2~-}K~π=5~+；2．建立了一个强度仅次于晕带的强耦合带结构(亚晕带：yrare band)。通过转动参数、跃迁几率、顺排角动量、带交叉频率等特征参量的分析，其组态指定为：{πg_(7／2)[404】7／2]~+ direct X vi_(3／2)[651]3／2~+}K~π=5~+。 尽管该带带头附近的结构还不完整，但观测到了带内几条能级退激、分别贯入到晕带和基态带，从而将晕带和亚晕带同基态联系起来，固定了晕带和亚晕带中能级的激发能位置，并通过对这些连接跃迁多极性的分析，指定了两个带中的能级自旋和宇称；3.晕带(πh_(11/2)direct X vi~(13/2))向高自旋端拓展了7条能级，最高自旋态达到26h，激发 能4．9MeV。肯定了原纲图中不确定的617kev跃迁的存在和放置，观测到了反转点(I_(inv.)≈16h)，肯定了系统学研究对该核的自旋修正。基于本实验建立的连接关系，晕带中观测到的最低态(即70.8kev跃迁贯入能级)激发能为207．6kev，而对应该能级，原纲图中激发能为156．9kev。这意味着原能级纲图中，晕带向基态退激途径中漏掉了一个～5lkeV的"能隙"(Energy gap)，自旋差|△I|=3。根据晕带与退激5-同质异能态的跃迁(156．9kev)的快符合关系，该"能隙"至少由两个跃迁构成。该结果否定了原纲图中对晕带带头处理的三种可能性(①70．8kev为连接跃迁，其退激的能级为带头；②70．8kev为带内跃迁，156．9kev、5-同质异能态为带头：⑨70．8kev为带内跃迁，156．9kev、5-同质异能态为带头，但带头附近仍存在尚未观测的跃迁)。不确切的连接关系是过去实验中无法正确指定晕带自旋的原因；4．建立了一个强耦合的转动带结构，其能级间距(跃迁E_γ)随角动量的增加均匀递增，组态指定为{πh_(11/2)[523]7／2~-direct Xvh_(11/2)[505]11／2~-}K~π=9~+；同时，观测到了另一高K激发态退激到该转动带。其内禀结构指定为：{πg_(7／2)[404]7／2~+direct Xvh_(11/2)[505]1 l／2~-}K~π=9~-；5．建立了基于156．9 kev(I~π=5~-、T_(1/2)=29 ns)同质异能态上的转动带，该带观测完整，具有较强耦合的结构特点。其内禀准粒子轨道指定为：{πh_(11/2)[523]_(7／2)~-direct X vd_(3／2)[402]3／2~+}K~π=5~-，与处于较低激发能(67．3 kev)的2~-态(T_(1／2)=27 min．)构成了一对GM伙伴态。否定了过去的实验中把该态指定为{πg_(7/2)~2+direct Xvh_(9/2)[521]3／2~-}K~π=2~-组态；6．观测到了一个基于65．5 kev激发态的转动带，通过理论模型预言的带头激发能及转动参数与实验值的比较、考虑到其较弱的布居强度和很低的顺排角动量、以及较强耦合的结构特点， 其组态指定为： {πd~(5／2)[402]5／2~direct X vh_(9／2)[521]3／2~-}K~π=4~-。这一结果肯定了过去放射性测量中对处于较高激发能(139．2 kev)、T_(1／2)=1．85 ns、I~π=1~-激发态的讨论，即二者构成了一对GM伙伴态；7．建立了基于{πh_(11／2)[523]7／2~-direct X v_(7／2)[523]5／2~-}K~π=6~+激发态的强耦合转动带结构，其带头激发能为450．1 kev，与I~π=1~+、激发能为146．9 kev的同质异能态构成了一对GM伙伴态；8．在过去的放射性衰变测量中，提供了三个2~+激发态(激发能分别为117．7 kev、74．95 kev和316 kev)。其中两个2~+态(117．7和74．95 kev)同时指定具有{πh_(11／2)[523↑]7／2~-direct X vh_(9／2)[521↓]3／2~-}K~π=2~+组态。这里，我们指定1 17．7 kev的2~+激发态为{πg_(7／2)[404↓]7／2~+ direct X vi_(l3／2)[651↓]3／2~+}K~π=2+组态，即与本实验建立的亚晕带内禀激发态构成了一对GM伙伴态，而74．95 kev的2~+激发态指定为 {πh_(11/2)[523↑]7／2~-direct X vh_(9/2)[521↓]3／2~-}K~π=2~+组态，即与基态构成了一对GM伙伴态。基于本实验中K~π=9~+激发态的观测及其转动带的建立，我们指定激发能为3 1 6 kev的2~+激发态具有{πh_(11/2)[523↓]7／2~-direct X vh_(11/2)[505个]1 1／2~-}K~π=2~+组态，即这两个态构成了一对GM伙伴态；9．通过本实验、提供了~(158)Ho中各能态的跃迁强度和跃迁几率等数据。概括起来，奇奇核~(158)Ho的能级纲图大大完善了。综合本实验观测到的高自旋转动带结构和放射性测量中的部分激发态信息，我们可以整理出10对GM伙伴态，并提供了四个分别对应自旋平行和反平行耦合的GM能量漂移(GM Shift)，即：{πh_(ll／2)[523]7／2~-direct Xvh_(9／2)[521]3／2~-}K~π=5~+、2~+，EGM=101．4 kev；{πh_(11/2)[523] 7／2~-direct X vd_(3／2)[402]3／2~+}K~π=5~-、2~-，E_(GM)=64．1 kev；{πd_(5/2)[402]5／2~+direct X vh_(9／2)[521]3／2~-}K~π =4~-、1~-，E_(GM)=113．3 kev；{πh_(11/2)[523]7／2~-direct Xvf_(7/2)[523]5／2~-}K~π=6~+、1~+，EGM=255．7 keV。(二)奇奇核~(124)Cs高自旋态的实验研究在原子能院的HI-13串列加速器上，利用~（116）Sn（~（11)B，3nγ)~(124)Cs融合蒸发反应(束流轰击能E_(lab.)=45 MeV)，对奇奇核~(124)Cs的高自旋态进行了布居。探测阵列由10个高纯锗探测器和一个小平面探测器组成。数据反演后，总的两重符合事件数达到160x10~6。实验结果概括如下：1．高自旋转动带的信息更丰富了：建立了三个新的转动带结构，其中两个耦合带、一个退耦带，组态分别为：{πh_(11／2)[550]1／2~- direct X vhd_(5/2)[413]5／2~+}K~π=3~-、{πg_(7／2)[413]5／2~+direct X vg_(7/2)[402】5／2~+}K~π=5~+以及{πh_(11/2)[550]1／2~- direct X vd_(3/2)[400]l／2~+}K~π=1~-；2．低激发态的信息更丰富了：观测到了20多条新的低激发态跃迁，增加了10多个新的低激发态；3．转动带之间以及转动带与低激发态间耦合的信息大大丰富了：在过去的研究中观测到了三个彼此孤立、悬空的转动带结构，这里指定它们的组态为：{πh_(11／2) [550]1／2~-direct X vh_(11/2)[523]7／2~-}K~π=4~+(晕 带) ； {πh_(11/2)[550]1／2~- (direct X)vg_(7/2)[402]5/2~+}K~π=3~-(亚晕带：布居强度仅次于晕带)；{πh_(11/2)[550]1/2~-(direct X)vs_(1/2)[411]1／2~+}K~π=1~-(双退耦结构)。其中，亚晕带(yrare band)通过至少三个独立的退激路径与低激发态联系起来；同时，建立了晕带与亚晕带间的多条连接关系。其它转动带分别与晕带和亚晕带联系起来，从而，在奇奇核~(124)Cs中，转动带的"悬空"不再存在，限定了各转动带中能级的激发能位援，并通过这些连接跃迁多极性的分析，分别指定了各能态的自旋和宇称。4．基于本实验建立的连接关系，晕带的最低态(124kev射线贯入能级)的激发能为618．9kev，该能量值比过去研究中的同一能级高出11．7kev。这表明原能级纲图中晕带的退激途径漏掉了一个11．7kev的"能隙"(根据Weisskopf估计，该能隙很可能由两个偶极跃迁构成)。该"能隙"的漏观测，正是导致过去实验中无法正确指定晕带自旋的原因所在；

The properties and possible transformation path for C12B24N24

The structure and frequencies of C12B24N24 have been calculated by means of an ab initio method. By comparing the average bond energies with C-60, the calculated results predict that the cage C12B24N24 is a stable molecule. The calculated results indicate that the cage molecule C12B24N24 has a relative large HOMO-LUMO energy gap and a low rigidity The structures and stability of six possible isomers of C2B4N4 are used to suggest a possible transformation path from the pentagon CB2N2 to the C12B24N24 materials. (C) 2001 John Wiley & Sons, Inc.

Red-light-emitting iridium complexes with hole-transporting 9-arylcarbazole moieties for electrophosphorescence efficiency/color purity trade-off optimizationE

The synthesis, structures, photophysics, electrochemistry and electrophosphorescent properties of new red phosphorescent cyclometalated iridium(III) isoquinoline complexes, bearing 9-arylcarbazolyl chromophores, are reported. The functional properties of these red phosphors correlate well with the results of density functional theory calculations

Red-Light-Emitting Iridium Complexes with Hole-Transporting 9-Arylcarbazole Moieties for Electrophosphorescence Efficiency/ Color Purity Trade-off Optimization

The synthesis, structures, photophysics, electrochemistry and electrophosphorescent properties of new red phosphorescent cyclometalated iridium(III) isoquinoline complexes, bearing 9-arylcarbazolyl chromophores, are reported. The functional properties of these red phosphors correlate well with the results of density functional theory calculations. The highest occupied molecular orbital levels of these complexes are raised by the integration of a carbazole unit to the iridium isoquinoline core so that the hole-transporting ability is improved in the resulting complexes relative to those with I-phenylisoquinoline ligands. All of the complexes are highly thermally stable and emit an intense red light at room temperature with relatively short lifetimes that are beneficial for highly efficient organic light-emitting diodes (OLEDs).

Robustness and dissipation of mitogen-activated protein kinases signal transduction network: Underlying funneled landscape against stochastic fluctuations

We uncovered the underlying energy landscape of the mitogen-activated protein kinases signal transduction cellular network by exploring the statistical natures of the Brownian dynamical trajectories. We introduce a dimensionless quantity: The robustness ratio of energy gap versus local roughness to measure the global topography of the underlying landscape. A high robustness ratio implies funneled landscape. The landscape is quite robust against environmental fluctuations and variants of the intrinsic chemical reaction rates.

Pyrazine-containing Acene-Type Molecular Ribbons with up to 16 Rectilinearly Arranged Fused Aromatic Rings

A series of acene-type conjugated molecules(1-5) containing 2-6 pyrazine units and up to 16 rectilinearly arranged fused aromatic rings were synthesized by condensation coupling of 1,2-diamines and 1,2-diketones. The energy gap of the molecules estimated from absorption edge decreases with an increase in molecular length, indicating the well-delocalized nature of the molecules. The cyclic voltarnmetry measurements suggest that the n-type properties of these ribbonlike pyrazine derivatives are dependent on the molecular length and the number of the pyrazine units.

Downhill kinetics of biomolecular interface binding: Globally connected scenario

We study the kinetics of the biomolecular binding process at the interface using energy landscape theory. The global kinetic connectivity case is considered for a downhill funneled energy landscape. By solving the kinetic master equation, the kinetic time for binding is obtained and shown to have a U-shape curve-dependence on the temperature. The kinetic minimum of the binding time monotonically decreases when the ratio of the underlying energy gap between native state and average non-native states versus the roughness or the fluctuations of the landscape increases. At intermediate temperatures,fluctuations measured by the higher moments of the binding time lead to non-Poissonian, non-exponential kinetics. At both high and very low temperatures, the kinetics is nearly Poissonian and exponential.

Tuning of emission: Synthesis, structure and photophysical properties of imidazole, oxazole and thiazole-based iridium (III) complexes

Three new iridium (III) complexes with two cyclometalated (CN)-N-boolean AND ligands (imidazole, oxazole and thiazole-based, respectively) and one acetylacetone (acac) ancillary ligand have been synthesized and fully characterized. The structure of the thiazole-based complex has been determined by single crystal X-ray diffraction analysis. The Ir center was located in a distorted octahedral environment by three chelating ligands with the N-N in the trans and C-C in the cis configuration. By changing the hetero-atom of (CN)-N-boolean AND ligands the order S, O and N, a marked and systematic hypsochromic shift of the maximum emission peak of the complexes was realized. The imidazole-based complex emits at a wavelength of 500 nm, which is in the blue to green region. The tuning of emission wavelengths is consistent with the variation of the energy gap estimated front electrochemistry results. An electroluminescent device using the thiazole-based complex as a dopant in the emitting layer has been fabricated. A highly efficient yellow emission with a maximum luminous efficiency of 9.8 cd/A at a current density of 24.2 mA/cm(2) and a maximum brightness of 7985 cd/m(2) at 19.6 V has been achieved.

Dependence of crystal field splitting of 5d levels on hosts in the halide crystals

The crystal field splitting of 5d level of EU2+ and Ce3+ in halide crystals has been studied. Our results indicate that the 10Dq splitting can be directly related to the homopolar part of average energy gap, the coordination number of central (doped) ion, the charge of neighboring anions and bond ionicity between central ion to nearest anions. A relation between the 10Dq splitting and the above mentioned factors is presented. Our calculated results are in reasonable agreement with diverse experiments.