The correlation energy of the dangling silicon bond in a  Si:H

Photothermal deflection spectroscopy measurements of the optical absorption for undoped and phosphorus doped a  Si:H films are presented. Comparision of the energy shift of the dangling bond absorption shoulder shows that the correlation energy is between 0.25 and 0.45 eV. The singly and doubly occupied dangling silicon bonds are approximately ～1.25 eV and ～0.9 eV from the conduction band, respectively.     

GaAs(100)表面(4×1)结构的UPS研究

用偏振的紫外光源测量了GaAs(100)表面(4×1)结构的UPS谱,从清洁表面和吸附氧以后UPS的差谱中辨别出了在价带顶以下2eV以内的表面态峰,根据用偏振光所得到的谱和跃迁选择定则的讨论,认为表面态包含了三个峰,价带顶以下0.5eV处有一个对应于表面Ga原子桥键态的峰,在0.7eV处有对应于表面As原子桥键态的峰,而在1.3eV处的峰则同表面原子的悬键态相联系。 关键词：     

Recombination centers in phosphorous doped hydrogenated amorphous silicon

Optical absorption below the mobility gap of a-SiH_x:P films is derived from photoconductivity measurements and interpreted in terms of optical transitions from occupied localized states in the exponential valence band tail and dangling bond states 0.8 eV above the valence band edge to unoccupied free electron conduction band states. Collection efficiency measurements of Schottky barrier structures indicate that P doping introduces centers with large capture cross-section for holes.     

六方氮化硼单层中一种(CN)3VB缺陷的第一性原理计算

二维六方氮化硼(hBN)的点缺陷最近被发现可以实现室温下的单光子发射,而成为近年的研究热点.尽管其具有重要的基础和应用研究意义,hBN中发光缺陷的原子结构起源仍然存在争议.本文采用基于密度泛函理论的第一性原理计算,研究hBN单层中一种B空位附近3个N原子被C替代的缺陷(CN)3VB.在hBN的B空位处,3个N原子各自带一个在平面内的悬挂键及相应的未配对电子,而通过C替换可以消除未配对的电子.系统研究了(CN)3VB缺陷的几何结构、电子结构以及光学性质,结果表明,缺陷可以由一个对称的亚稳态经过原子结构弛豫变成1个非对称的、3个C原子连在一起的基态结构.缺陷的形成在hBN中引入了一些由缺陷悬挂σ键及重构的π键贡献的局域缺陷态.这些缺陷态可以导致能量阈值在2.58 eV附近的可见光内部跃迁.本文的工作有助于进一步理解hBN中点缺陷的构成及光学性质,为实验上探讨发光点缺陷的原子结构起源及其性质提供理论依据.     

Onset of sliding friction in incommensurate systems

Interstitial O3 molecules in 7.9 eV photon-irradiated silica are identified. Their optical absorption band at 4.8 eV nearly coincides with the 4.8 eV band of nonbridging oxygen hole centers. The O3-related band is distinguished by a smaller halfwidth (0.84 vs 1. 05 eV), by susceptibility to ultraviolet bleaching, by lack of correlation to the 1.9 eV luminescence band, and by rise of a singlet O2 luminescence band at 0.974 eV during photobleaching. This identification solves a long controversy on the nature of optical bands in silica and gives a tool for studying the mobility of atomic oxygen in SiO2.     

Phase shift analysis of below-gap primary photocurrent in hydrogenated amorphous silicon

Below-gap primary photocurrent associated with dangling bond defects in hydrogenated amorphous silicon has been investigated by measuring the amplitude and phase shift spectra with respect to the chopped excitation light. Theoretical analysis has been made on the temperature and chopping frequency dependence of the phase shift, yielding a conclusion that the doubly occupied dangling bond states are located at 0.5-0.6 eV below the conduction band edge.     

Calculation of the optical properties of the isolated dangling bond in silicon

The optical ionization cross section for transitions between the level ε (0,+) of the isolated silicon dangling bond and the valence band is calculated. Comparison with experiment shows that the purely electronic contribution has the correct order of magnitude. It is demonstrated that its shape can be accurately described by including the broadening due to the electron-lattice interaction with a Franck-Condon shift of 0.3 eV. The predicted correlation energy (0.65 eV) and localization of the wave function are fully consistent with experiment.     

Role of mobile interstitial oxygen atoms in defect processes in oxides: interconversion between oxygen-associated defects in SiO(2) glass

The role of mobile interstitial oxygen atoms (O(0)) in defect processes in oxides is demonstrated by interconversion between the oxygen dangling bond and the peroxy radical (POR) in SiO2 glass. Superstoichiometric O(0) was created by F2 laser photolysis of the interstitial O2. On annealing above 300 degrees C, O(0) migrated and converted the oxygen dangling bond to POR. Exposure to 5.0 eV light converted POR back to a pair of the oxygen dangling bond and O(0) (quantum yield: approximately 0.1). These findings suggest that various defect processes typically occurring in SiO2 glass at approximately 300-500 degrees C are related to migration of O(0), which exists in the glass network in the peroxy linkage form.     

熔石英中过氧缺陷及中性氧空位缺陷的几何结构、电子结构和吸收光谱的准粒子计算

本文使用密度泛函理论研究了熔石英中peroxy linkage(POL)缺陷和中性氧空位(NOV)缺陷的几何结构,电子结构以及光学性质.采用自洽的准粒子GW计算结合求解Bathe-Salpeter方程的多体理论,研究了缺陷引起的电子结构和光学吸收谱的变化.首先研究了无缺陷非晶结构的电子结构与吸收谱,得到的结果与实验值非常接近.对POL的计算表明,其在基态下的局部结构与过氧化氢分子类似.采用多体理论计算得到的吸收谱表明其最低吸收峰位于6.3 eV处.这一结果不支持实验认为的位于3.8 eV处的吸收峰是由POL缺陷导致的说法.对于NOV缺陷,计算表明其基态的Si—Si键长为2.51?而三重态下的值则为3.56?.相应的GW+BSE计算表明中性氧空位缺陷导致了位于7.4 eV处的吸收峰,与实验测量结果一致.     

过渡金属(Ni)掺杂ZnV2O4的第一性原理计算

采用基于密度泛函理论下的MS软件模拟了过渡金属Ni掺杂ZnV₂O₄前后的能带结构、态密度以及光学性质.结果表明：ZnV₂O₄具有间接的光学跃迁且能带间隙为0.355 eV,Ni掺杂后能带间隙增加为0.785 eV,且带隙类型不变,引入的Ni-3d轨道电子对ZnV₂O₄的价带和导带组成提供了较大贡献.光学性质结果表明ZnV₂O₄为一种低介电材料,在可见光区的吸收系数和折射率较低,主要表现为紫外吸收.掺杂Ni后,在可见光区的吸收特性和光电导率均增大,有效改善了ZnV₂O₄在可见光区的光电性能.     

Electronic structure of Si(111) surfaces

We report on new angle-resolved photoemission studies of Si(111) 2 × 1 and 7 × 7 surfaces. The emission from the 2 × 1 surface shows much structure. For normal emission the energy positions are insensitive to the photon energy in the range 19–27 eV. The emission has been interpreted as a probe of the surface density of states, SDOS, including both surface states, resonances and bulk-like states. The SDOS was also calculated as a function of parallel momentum k_∥ for a model of the Si(111) 2 × 1 surface obtained from energy minimization considerations. We identify emission from the dangling bond band, which has a positive dispersion of 0.6 eV, and also emission from surface resonances which have some character of the compressed and stretched back bonds. There are also other predicted surface resonances that correspond to experimental peaks which have not been identified in previous work. Except for the dangling bond band, the surface resonances are limited in k_∥ space, so that it is not possible to follow these resonance bands over all angles. Maximum intensity for the normal emission from the dangling bond is obtained at 23 eV, while the emission from the lowest s-like states monotonically increases towards 30 eV photon energy. When annealing the cleaved 2 × 1 surface to the 7 × 7 reconstructed surface, the spectra broaden significantly. The intensity of the dangling bond decreases and we see a very small metallic edge.     

Near infrared absorption of Si nanoparticles embedded in silica films

The absorption coefficient of Si nanoparticles embedded in a silica matrix obtained through thermal annealing at 1000 °C of SiO thin films has been determined by a combination of ellipsometry and photothermal deflection spectroscopy. The high absorption level below 2 eV was explained by the superposition of the contribution of: (i) extended states and distorted bond states (Urbach tail), giving rise to an exponential regime of the variation of the absorption coefficient on energy and (ii) point defect states. The value of the characteristic energy of the exponential regime was found above 200 meV. This high value was partly related to the high stress present at the np-Si/SiO₂ interface. The point defects were attributed to dangling bonds and induced an additional absorption band located near 1.2 eV contributing to above 100 cm⁻¹ to the absorption at this energy.     

氧空穴导致二氧化钒低温相带隙变窄

具有一定能量的光照导致低温绝缘二氧化钒(VO_2)发生绝缘体金属转变.本文通过密度泛函理论的Heyd-Scuseria-Ernzerhof杂化泛函方法对含氧空穴的低温绝缘VO_2非磁M1相进行第一性原理研究.研究发现,含氧空穴的M1的晶格参数几乎不变,但氧空穴附近的长的V—V键长却变短了.进一步研究发现,尽管纯的非磁M1的带隙是0.68 eV,但含O1和O2位的氧空穴非磁M1带隙分别为0.23 eV和0.20 eV,同时含有O1和O2位氧空穴非磁M1带隙为0.15 eV,这很好地解释了实验结果.     

Silicon dioxide and the chalcogenide semiconductors; similarities and differences

The purpose of this article is to examine current hypotheses about the optical and electrical properties of the amorphous chalcogenide semiconductors, and to examine whether they can be extended to explain some of the properties of amorphous silicon dioxide. For the selenides and tellurides we assume the validity of the model of ‘charged dangling bonds’ introduced by Street and Mott. Absorption of light by these defects leads to photoluminescence with a large Stokes shift; formation of an electron-hole pair far from a defect, on the other hand, leads to radiationless recombination. In enquiring why this is so, we examine the nature of excitons in non-crystalline systems, and the mechanism of self-trapping both of excitons and of free carriers in crystalline and non-crystalline materials. Self-trapping by the V _K-type mechanism, if it occurs, takes place after a certain delay for a free hole or exciton, but not for one bound at a defect, so that free-exciton absorption bands are narrower than those from bound excitons at defects. The radiationless recombination of a free or bound exciton normally occurs through the mechanism first considered by Dexter et al., if more energy than ～1 eV is emitted.

In SiO₂ electrons are exceptionally mobile, but on the basis of work by Hughes, we think that holes are self-trapped after a delay, and can then move by polaron-type hopping. We propose that the first absorption peak (at 10.2 eV) in the optical spectrum is due to an optically allowed exciton, which recombines by the Dexter mechanism, but only after a delay of a type proposed here. The delay allows a comparatively narrow absorption peak, of width given by that of the exciton band. The absorption peak due to a Na⁺ ion linked to a non-bridging oxygen atom is considerably broader because it is due to a bound exciton. We estimate the band-gap in SiO₂ to be about 10.6 eV and also the position of the centre of gravity of the level due to a Na⁺ ion with a non-bridging oxygen atom to be ～1.5 eV above the valence band of SiO₂, less than usually supposed.

Finally, we examine the nature of the positive and negative charges which occur in SiO₂ grown thermally on silicon; these are responsible for Anderson localization of electrons in the inversion layer, and for the ‘slow states’ of silicon technology. We tentatively conclude that they are non-bridging oxygen atoms and that these, like dangling bonds in chalcogenides, are normally positively and negatively charged. We examine their positions in the gap and the activation energies of charging and discharging.     

第一原理研究Sn(O1-xNx)2材料的光电磁性质

基于第一原理的密度泛函理论, 以量子化学从头计算软件 为平台研究了Sn(O_1-xN_x)₂材料的光电磁性能, 分析了体系的态密度、 能带结构、 磁性、 介电虚部及折射率. 计算结果表明, N替代O后, 随着掺杂浓度的增加, 体系的带隙先减小后增大, 掺杂量为12.50%时带隙最窄. 由于N 2p轨道电子的贡献, 在0.55-1.05 eV范围内产生了浅受主能级, 价带和导带处的能级均出现了劈裂及轨道的重叠现象, Sn-O键的键强大于N-O键的键强. 从磁性来看, N原子决定了磁矩的大小. 从介电虚部可知, 掺杂后体系的光学吸收边增宽, 主跃迁峰发生红移, 反射率和介电谱相对应, 各峰值与电子的跃迁吸收有关.     

Optical Transmittance and Band Gap of Ferroelectric BaTi2O5 Bulk Glass

Optical transmittance and reflectance on ferroelectric BaTi₂O₅ glasses prepared recently by a containerless synthesis technique are measured at room temperature in the wavelength range 190-800nm. The fundamental absorption edge located around 340nm demonstrates the colourless and transparent character of the glass. The optical band gap of 3.32eV has been estimated. The tail of the optical absorption near the fundamental absorption edge is found to follow the Urbach rule. Our analysis of the experimental spectra supports an indirect allowed interband transition between the valence band formed by O-2p orbitals and the conduction band formed by Ti-3d orbitals.     

The optical gap of NiO

The nature of the optical absorption gap in NiO at 4.0 eV is investigated. It is found that this gap is due to a band to band transition, where an electron is taken out of the valence band and placed into the conduction band. The optical gap of 6.0 eV found in NiMgO is of a nature, where an electron is taken out of the oxygen 2p band and placed into the first affinity level of the Ni²⁺ ion (3d ⁸L»3d ⁹L^–1). The impurity band created in Ni_1–x Li _x O by the Li ions is found 2.3 eV below the bottom of the conduction band in agreement with model predictions.     

Ellipsometric characterization of PbI2 thin film on glass

The optical properties of polycrystalline lead iodide thin film grown on Corning glass substrate have been investigated by spectroscopic ellipsometry. A structural model is proposed to account for the optical constants of the film and its thickness. The optical properties of the PbI₂ layer were modeled using a modified Cauchy dispersion formula. The optical band gap E_g has been calculated based on the absorption coefficient (α) data above the band edge and from the incident photon energy at the maximum index of refraction. The band gap was also measured directly from the plot of the first derivative of the experimental transmission data with respect to the light wavelength around the transition band edge. The band gap was found to be in the range of 2.385±0.010 eV which agrees with the reported experimental values. Urbach's energy tail was observed in the absorption trend below the band edge and was found to be related to Urbach's energy of 0.08 eV.     

Mn掺杂6H-SiC的第一性原理研究

本文通过密度泛函理论第一性原理平面波超软赝势计算方法计算了Mn掺杂6H-SiC的电子结构与光学性质。计算结果显示掺杂Mn后的6H-SiC为间接带隙p型半导体,且带隙较本征体有所降低,带隙由2.022 eV降为0.602 eV,电子从价带跃迁所需能量减少。掺杂后的Mn的3d能级在能带结构中以杂质能级出现,提高了载流子浓度,导电性增强。光学性质研究中,掺杂Mn后的介电函数虚部在低能处增加,电子激发态数量增多,跃迁概率增大。掺杂后的光吸收谱能量初值也较未掺杂的3.1 eV扩展到0 eV,反射谱发生红移。由于禁带宽度的降低使得光电导率起始范围得到扩展。     

金红石TiO2晶体中F型色心电子结构及其吸收光谱研究

运用Ｆ型色心的类氢离子波函数结合电荷自洽离散变分法,对ＴｉＯ２晶体中Ｆ型色心的电子结构进行了计算,并利用能量最小原理优化了色心格点周围的Ｔｉ,Ｏ离子结构,得到了ＴｉＯ２晶体中Ｆ,Ｆ＋和Ｆ＾２＋心的能带、态「密度,并讨论了色心的光学跃迁模式,计算结构表明,Ｆ,Ｆ＾＋心在ＴｉＯ２晶体的禁带中引入的旋主能级,Ｆ＾２＋心在禁带中引入了浅受主能级,Ｆ和Ｆ＋心的光学跃有分别是０．８５ｅＣ,１．６７ｅＣ,经还原