Hydrogen diffusion in crystalline semiconductors

The diffusion of hydrogen in semiconductors is complicated by the existence of several charge states (notably H⁺ in p-type material and H^- or H⁰ in n-type material, at least for Si) and also that hydrogen is present in a number of different forms, namely atomic, molecular or bound to a defect or impurity. Since the probability of formation of these different states is dependent on the defect or impurity type and concentration in the material and on the hydrogen concentration itself, then the apparent hydrogen diffusivity is a function of the sample conductivity and type and of the method of hydrogen insertion. Under conditions of low H⁺ concentration in p-type Si, for example, the diffusivity is of the order of 10^-10 cm² · s^-1 at 300 K and is consistent with the value expected from an extrapolation of the Van Wieringen and Warmoltz expression D_H = 9.4 × 10^-3 exp[-0.48 eV/kT] cm² · s^-1. The characteristics of hydrogen diffusion in n- and p-type Si and GaAs are reviewed in this paper, and the retardation of hydrogen permeation by molecular formation and impurity trapping is discussed. The measurement of several key parameters, including the energy levels for the hydrogen donor and acceptor in Si and the diffusivity of the H⁰ and H^- species, would allow a more quantitative treatment of hydrogen diffusion in semiconductors.     

The MACQM Calculation for the BInding Energy of the Equilateral Triangle Structure of H3^— Cluster

Considering that the equilateral triangle structure of H3^- cluster can be formed from the interaction of H^- with two hydrogen atoms,a modified arrangement channel quantum mechanics method has been used to calculate the total energy curve for this structure,The result shows that the cureve has a minimal energy-1.6672 a.u.at an internuclear distance of 1.77a0,so its dissociation energy(binding energy)is D(H^- H H)=0.1395,a.u.This means that the cluster H3^- may be formed in an equilateral triangle structure with a bond length of 1.77α0.     

圆筒内氢等离子体非定常化学反应羽流场DSMC分析

利用直接模拟Monte Carlo方法研究圆筒侧壁注入氢等离子体羽流场在8×10^-6s内的非定常流动特性.根据Bird的化学反应模型考虑离解-复合反应模型和电荷转移反应模型.在流场中注入H₂、H、金属原子X、H₂⁺和H⁺五种组分,研究离解-复合反应对流场中粒子分布和密度的影响,结果表明离解-复合反应使H₂数密度降低,H数密度增加,说明在流场中H₂的离解反应速率大于H的复合反应速率.加入电荷转移反应后H₂⁺数密度降低,H⁺数密度增加,对其他组分数密度没有显著影响.     

Associated Productions of HZZ and HHZ at Linear Colliders in Large Extra Dimension Model

In this paper we investigate the effects of the large extra dimensions on the two processes e⁺e^-→ H⁰Z⁰Z⁰ and e⁺e^-→ H⁰Z⁰Z⁰ at linear colliders in both unpolarized and polarized collision modes. We find that the virtual Kaluza-Klein graviton exchange can significantly enhance the cross section from their standard model expectations for these two processes. The results show that the LED effect on the process e⁺e^-→ H⁰Z⁰Z⁰ allows the observation limits on the effective scale M_S to be probed up to 9.75 TeV and 10.1 TeV in the unpolarized and +-(λ_e⁺=1/2, λ_e^-=-1/2) polarized beam collision modes (with P_e⁺=0.6, P_e^-=0.8), respectively. For the process e⁺e^-→ H⁰Z⁰Z⁰, these limits on M_S can be probed up to 6.06 TeV and 6.38 TeV in the unpolarized and polarized collision modes separately. We find that the λ_e⁺=1/2, λ_e^-=-1/2 polarization collision mode in both process e⁺e^-→ H⁰Z⁰Z⁰ and e⁺e^-→ H⁰Z⁰Z⁰ may provide a possibility to improve the sensitivity in probing the LED effects.     

Structure of the ground states in the isotope substituted H3 molecular ions

The bound state properties and general structure of some H⁺₃-like molecular ions are determined from the results of direct numerical computations. All our calculations are performed with the use of non-adiabatic variational expansion written in the basis of five-body (= ten-dimensional) gaussoids. A large number of geometrical properties and expectation values of many inter-particle delta-functions are presented for the H₂D⁺, H₂T⁺, D₂H⁺, D₂T⁺, T₂H⁺, T₂D⁺ and HDT⁺ two-electron five-body ions. The problem of inter-particle correlations in five-body systems and related problem of adiabatic divergence in the H⁺₃-like ions are also briefly discussed.     

100keV质子与低高能质子在绝缘微孔中输运特性的对比分析

为研究中能区带电粒子在绝缘微孔中传输的物理图像,利用MATLAB程序和蒙特卡罗方法建立理论模型,得到入射能量为10 keV,100 keV和1 MeV的质子,以-1?倾斜角入射到微孔后,出射粒子角分布、沉积电荷斑分布,以及粒子在微孔内的运动轨迹等传输特性.研究结果表明,在10 keV的低能区,微孔内壁沉积电荷的导向效应是主要的传输机制.在1 MeV的高能区,进入表面以下多次随机非弹性碰撞是主要的输运机制.在100 keV的中能区,无电荷斑时,主要是以进入表面以下的随机二体碰撞为传输机制;在电荷斑累积过程中,增强的库仑排斥力逐渐抑制入射质子在微孔内壁表面发生电子俘获;当达到充放电平衡后,主要传输机制为电荷斑辅助的近表面镜面散射行为.这一特性加深了对中能区质子在微孔中输运行为的认识,有助于对百keV质子微束的控制和应用.     

CP Violation in W Pair Production via Photon-Photon Collisions Within the THDM-Ⅲ with FCNC

The CP-violating effects in the W pair production via photon-photon collisions are investigated in the fram'e of the THDM-111 with complex neutral current couplings. The numerical calculations manifest the resonance effect and the counteractive behaviour in CP asymmetries between the two CP-violating contributing parts from the h⁰ and H⁰ exchanging s-channel diagrams. We conclude that if the masses of the two neutral Higgs bosons H⁰ and h⁰ are quantitatively largely separated and the colliding energy of photons √s is close to the mass of h⁰ or H⁰, the CP-violating effect is possibly to be observed in this process.     

Modeling of hydrogen diffusion in p-type GaAs:Zn

Experimental hydrogen diffusion profiles are reported in undoped and zinc doped GaAs. Hydrogen was introduced by exposure to a hydrogen plasma. The hydrogen profiles are fit using a diffusion model which assumes that hydrogen has a donor level in the band gap and diffuses as H⁺ and H⁰ in the material. It is also assumed that H⁺ can be trapped by ionized acceptors to form neutral complexes. Good simulations are obtained in p-type GaAs for various doping levels. We find that neutral hydrogen is present with high concentration in the diffusion process and the hydrogen molecule formation is absent. The hydrogen donor level, the diffusivities of H⁺ and H⁰, the associated activation energies and the dissociation energy of the acceptor-hydrogen pairs are determined.     

Bandgap narrowing in the layered oxysulfide semiconductor Ba_3Fe_2O_5Cu_2S_2: Role of FeO_2 layer

A new layered Cu-based oxychalcogenide Ba_3Fe_2O_5Cu_2S_2 has been synthesized and its magnetic and electronic properties were revealed. Ba_3Fe_2O_5Cu_2S_2 is built up by alternatively stacking [Cu_2S_2]~(2-) layers and iron perovskite oxide[(FeO_2)(BaO)(FeO_2)]~(2-)layers along the c axis that are separated by barium ions with Fe~(3+) fivefold coordinated by a square-pyramidal arrangement of oxygen. From the bond valence arguments, we inferred that in layered CuC h-based(Ch =S, Se, Te) compounds the +3 cation in perovskite oxide sheet prefers a square pyramidal site, while the lower valence cation prefers the square planar sites. The studies on susceptibility, transport, and optical reflectivity indicate that Ba_3Fe_2O_5Cu_2S_2 is an antiferromagnetic semiconductor with a Ne′el temperature of 121 K and an optical bandgap of 1.03 eV. The measurement of heat capacity from 10 K to room temperature shows no anomaly at 121 K. The Debye temperature is determined to be 113 K. Theoretical calculations indicate that the conduction band minimum is predominantly contributed by O 2p and 3 d states of Fe ions that antiferromagnetically arranged in FeO_2 layers. The Fe 3d states are located at lower energy and result in a narrow bandgap in comparison with that of the isostructural Sr_3Sc_2O_5Cu_2S_2.     

30 keV H+在聚碳酸酯微孔膜中动态输运过程的实验和理论研究

测量了30 keV的H⁺入射倾斜角度为-1°和-2°的聚碳酸酯微孔膜后,出射粒子二维分布图、角度分布、相对穿透率以及出射H⁺电荷态纯度随沉积电荷的演化.实验中30 keV的H⁺在微孔膜中输运特性与之前其他能区离子在微孔膜中输运特性有显著不同,实验中直接观测到出射粒子导向部分和散射部分的动态演化过程,出射的H⁺由沿微孔孔轴方向的导向H⁺和沿入射束流方向的散射H⁺两部分组成,随着微孔内电荷斑的沉积,出射的导向H⁺的占比不断减小,出射散射H⁺占比不断增加;出射H⁰占总出射粒子的比例不断减小,其中心方向逐步向入射束流方向偏转.微孔膜处于不同倾斜角度时,微孔内沉积电荷斑的位置和电场强度是不同的.同时模拟计算了入射H⁺在微孔内部的运动轨迹、微孔内部电荷斑电势和场强分布,实验结果和理论结果得到了很好的验证.对出射离子导向部分和散射部分的动态演化过程的观测和理论解释,使得对中能区离子在微孔膜中输运机制有更好的认识.     

Effects of R-parity Violation on the Charged Higgs Boson Decays

We calculate one-loop R-parity-violating coupling corrections to the processes H^-→τν_τ and H^-→bt. We find that the corrections to the H^-→τν_τ decay mode are generally about 0.1%, and can be negligible. But the corrections to the H^-→bt decay mode can reach a few percent for the favored parameters.     

氦氢离子协同注入对锆膜形貌及物相结构的影响

采用磁控溅射法制备了Zr-Mo膜,随后在低能静电加速器上分别采用剂量为2.80×10¹⁷～1.12×10¹⁸ions·cm^-2的He⁺、H⁺离子辐照Zr-Mo膜,利用光学透镜、扫描电镜、原子力显微镜和X射线衍射研究He⁺、H⁺离子协同注入效应对Zr-Mo膜微观结构的影响。实验结果表明:原始Zr-Mo膜表层晶粒清晰可见,尺寸约为200nm;辐照效应可导致Zr-Mo膜表层产生微观损伤区域,在注He⁺基础上注H⁺导致Zr-Mo膜出现更为严重的损伤现象;离子注入的表面溅射效应可使膜面晶粒边界逐渐刻蚀退让,导致膜面更加光滑、细致;He⁺、H⁺离子协同注入可使Zr-Mo膜晶格发生畸变,注入期间未使Zr-Mo膜发生吸H相变生成氢化物。     

20 keV质子在聚碳酸酯微孔膜中传输的动态演化过程

测量了20 ke V质子穿过倾斜角为+1?的聚碳酸酯微孔膜后,出射粒子的位置分布、相对穿透率以及电荷纯度随时间的演化.实验发现,能量电荷比E/q≈10~1k V的质子穿过绝缘纳米微孔的物理机理与E/q≈10~0k V和E/q≈10~2k V区域离子有显著不同.对于E/q≈10~1k V的质子穿过绝缘纳米微孔,存在一段相当长的导向建立之前(导向前)的过程,在该时期内出射质子及氢原子的特性和导向建立后的特性有很大差异.在导向前的演化过程中,我们可以观察到出射质子的峰位逐渐向孔轴向附近转移;出射氢原子由束流方向的尖峰以及孔轴向的主峰构成,峰位角保持基本不变且尖峰逐渐消失.这一过程的主要机理为微孔内表面以下的多次随机二体碰撞和近表面镜面反射两种传输方式逐步向电荷斑约束下的"导向效应"过渡的过程.对E/q≈10~1k V区间离子"导向前过程"的完整观测,使得对低能向中能过渡区间离子穿过绝缘微孔膜物理机制和图像有更深入和完整的认识,有助于约10 ke V离子微束的精确控制和应用.     

Biaxial behaviour of an optical waveguide fabricated by ion implantation in a uniaxial BaTiO3 substrate

Biaxial behaviour has been observed in a waveguide fabricated by the technique of ion-beam implantation (H⁺ ions: 1 MeV at a rather high dose of 6 × 10¹⁶ ions/cm²) in a uniaxial BaTiO₃ single crystal. For the first time to our knowledge this phenomenon has been connected to the elasto-optic properties of the material. The index profile reconstructions both for TE and TM modes are led with two methods and we compare the results. The computation technique to connect the latter with the elasto-optic properties is presented. Then the calculations are successfully compared with the measured values.     

O~++H_2→OH~++H反应的动力学研究

采用含时量子波包方法结合二阶分裂算符传播子对初始态为(v=0, j=0)的O~++H_2→OH~++H反应体系在0.01—1.00 eV的碰撞能范围内进行了态分辨理论水平上的动力学计算.对反应概率、积分截面、微分截面以及固定初始态的热速率常数等动力学信息进行了计算并与文献报道的实验和理论结果进行了比较.结果表明本文的理论结果与实验结果十分符合.从微分截面的散射信息可知,在低碰撞能范围内,插入反应机制在反应中占据主导地位.随着碰撞能的增加,反应机制逐渐由插入机制变为抽取反应机制.     

荧光显微镜研究极端pH值诱导磷脂支撑膜的侧向再组织

利用荧光显微镜研究了极端pH值诱导支撑磷脂双层膜的侧向再组织.结果表明,在强酸/强碱性溶液中,流动性较好的二油酰磷脂酰胆碱支撑膜出现破裂、分离、出芽或生出微管等与细胞内吞和外排相似的现象.基于极性分子与H+/H3O+或OH-的相互作用,以电中性的磷脂首基为核吸附溶液中的H+/H3O+或OH-.当磷脂膜上下叶吸附的电荷量不同时,引起两叶有效面积差,即磷脂膜曲率不对称,从而诱发磷脂膜出现各种结构和动力学的响应.本研究有助于理解极端环境对生物膜的影响,为研究生物膜的形变过程提供了参考.     

First-principles calculations of the hole-induced depassivation of SiO2/Si interface defects

The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects. The depassivation of these defects suggests that the deep levels associated with the defects are reactivated, affecting the performance of devices. This work simulates the depassivation reactions between holes and passivated amorphous-SiO₂/Si interface defects (HP_b+h→ P_b+H⁺). The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers. In addition, the atomic charges of the initial and final structures are analyzed by the Bader charge method. It is shown that more than one hole is trapped by the defects, which is implied by the reduction in the total number of valence electrons on the active atoms. The results indicate that the depassivation of the defects by the holes actually occurs in three steps. In the first step, a hole is captured by the passivated defect, resulting in the stretching of the Si-H bond. In the second step, the defect captures one more hole, which may contribute to the breaking of the Si-H bond. The H atom is released as a proton and the Si atom is three-coordinated and positively charged. In the third step, an electron is captured by the Si atom, and the Si atom becomes neutral. In this step, a P_b-type defect is reactivated.     

Defects in H implanted GaAs studied by ion-beam and low-energy positron techniques

Ion-beam and low-energy positron-beam techniques have been used to study damage and implanted ion distributions and their annealing behavior in semi-insulating GaAs after the room temperature implantation of 3 × 10¹⁵−1 × 10¹⁷ 60 keV H⁺ cm^-2. The redistribution of the implanted H during annealing was observed to be connected to the migration of implantation-induced defect-complexes. A huge increase in the displaced atom concentration in the region of the H concentration was observed after annealings. A monovacancy overlayer, dissociation of H-vacancy complexes, and formation of stable vacancy-H agglomerates were observed in the different parts of the slowing-down region of the implanted H.     

JAEA 10A多峰源放电中电极布局模拟

采用自主研发的全三维PIC/MCC软件对JAEA 10A多峰负氢离子源进行系统仿真,分析了电极布局对H^-体积产生效率的影响。模拟结果显示：放电功率一定的情况下,增加电极数目,高能电子导致的横向漂移相对减弱,进而得到相对均匀的H^-束;但电子的相对利用率越低,导致H^-体积产生效率较低。电极越靠近过滤磁区,高能电子导致的横向漂移相对增强,H^-体积产生效率较低。改变电极数量,H^-体积产生效率和空间均匀性不可兼得,电极远离磁过滤区,可实现双赢。