Deep defect levels in diode structures based on gallium phosphide

We have studied the characteristic features of defect formation and generation of deep levels that control degradation processes in GaP diodes. We have shown that degradation of GaP diodes is mainly connected with the presence of defects in the space charge region of the p-n junction which are V_Ga-donor complexes, antistructural P_Ga defects, and also intrinsic V_P structural defects with high density of localized states. We have established an interconnection between the degradation rate and the features of the energy spectrum of deep levels in GaP diodes, allowing us to use analysis of tunneling spectra for diagnostics of p-n junction quality and prediction of GaP diode degradation. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 1, pp. 78–81, January–February, 2006.     

Triplet bound excitons in copper-doped gallium phosphide

This review describes a particular class of neutral defect complexes in GaP, represented by the variety of Cu-related centres, which are observed to bind excitons in a spin-like singlet-triplet configuration. The reasons for this are discussed and two subgroups are defined. One of these consists of centres which bind holes in localized orbitally nondegenerate spin states, but give rise to highly structured optical spectra. The other group is characterized by featureless photoluminescence spectra in the mid-gap spectral region due to a tight binding of both the electron and hole in spin-like states. Both groups are well described with an essentially identical spin-Hamiltonian formalism, as detailed optically detected magnetic resonance measurements have revealed. The relation of this class of neutral defects in GaP to similar complexes in other semiconductors is discussed.     

Theory for the binding energies of the first-row,deep donors in GaP and Si

Substitutional oxygen in GaP is known to be a very deep, non-effective-mass-like donor, capable of binding one or two electrons. No conclusive experiment exists for substitutional N in Si. In this paper, the recently developed Pseudo Impurity Theory is applied to these cases. Without employing any adjustable parameters, the two levels of GaP:O_P are predicted in good agreement with experiment. Si:N is predicted to behave in a similar way. The implications of these results are discussed.     

Ab initio calculation of hyperfine and superhyperfine interactions for shallow donors in semiconductors

For the shallow group V donors in Si we show that the hyperfine interaction for the donor nucleus and the superhyperfine interactions for the first five shells of Si ligands can be quite accurately calculated using the local spin-density approximation of the density-functional theory. We treat the impurity problem in a Green's function approach. Since we have to truncate the long-ranged part of the defect potential, we do not obtain a localized gap state. Instead we identify the resonance above the conduction band with the paramagnetic defect state. We show that the hf and shf interactions thus obtained are at least as accurate as those obtained from one-electron theories with fitting parameters. Application of this first principles method to other shallow donors could be an essential help in defect identification.     

Stability and instability of nonlinear defect states in the coupled mode equations—Analytical and numerical study

Coupled backward and forward wave amplitudes of an electromagnetic field propagating in a periodic and nonlinear medium at Bragg resonance are governed by the nonlinear coupled mode equations (NLCME). This system of PDEs, similar in structure to the Dirac equations, has gap soliton solutions that travel at any speed between 0 and the speed of light. A recently considered strategy for spatial trapping or capture of gap optical soliton light pulses is based on the appropriate design of localized defects in the periodic structure. Localized defects in the periodic structure give rise to defect modes, which persist as nonlinear defect modes as the amplitude is increased. Soliton trapping is the transfer of incoming soliton energy to nonlinear defect modes. To serve as targets for such energy transfer, nonlinear defect modes must be stable. We therefore investigate the stability of nonlinear defect modes. Resonance among discrete localized modes and radiation modes plays a role in the mechanism for stability and instability, in a manner analogous to the nonlinear Schrödinger/Gross-Pitaevskii (NLS/GP) equation. However, the nature of instabilities and how energy is exchanged among modes is considerably more complicated than for NLS/GP due, in part, to a continuous spectrum of radiation modes which is unbounded above and below. In this paper we (a) establish the instability of branches of nonlinear defect states which, for vanishing amplitude, have a linearization with eigenvalues embedded within the continuous spectrum, (b) numerically compute, using Evans function, the linearized spectrum of nonlinear defect states of an interesting multiparameter family of defects, and (c) perform direct time-dependent numerical simulations in which we observe the exchange of energy among discrete and continuum modes.     

A trend in the energy distributions of Ga dangling-orbital surface states on GaP,GaAs and GaSb (110)

Relaxed (110) surfaces of GaP, GaAs, and GaSb are studied by cluster calculations. Strongly localized surface states near the band gap are presented. It is shown that Ga dangling-orbital surface states can occur within the band gap as a result of a strong decrease in the anti-bonding character of surface Ga orbitals. A trend in the bond length on going from GaSb to GaP explains experimental data. Surface states associated with the group-V atoms are also described.     

第一性原理研究厚度和空位缺陷对Si/SiO2界面电子结构与光学性质的影响

采用基于密度泛函理论的平面波超软赝势方法,在局域密度近似（LDA）下研究了Si纳米层厚度和O空位缺陷对Si/SiO2界面电子结构及光学性质的影响．电子结构计算结果表明：在0.815~2.580nm的Si层厚度范围内,Si/SiO2界面结构的能隙随着厚度减小而逐渐增大,表现出明显的量子尺寸效应,这与实验以及其他理论计算结果一致;三种不同的O空位缺陷的存在均使得Si/SiO2界面能隙中出现了缺陷态,费米能级向高能量方向移动,且带隙有微弱增加．光学性质计算结果表明：随着Si纳米层厚度的减小,Si/SiO2界面吸收系数产生了蓝移;O空位缺陷引入后,界面光学性质的变化主要集中在低能区,即低能区的吸收系数和光电导率显著增加．可见,改变厚度和引入缺陷能够有效地调控Si/SiO2界面体系的电子和光学性质,上述研究结果为Si/SiO2界面材料的设计与应用提供了一定的理论依据．     

第一性原理研究厚度和空位缺陷对Si/SiO2界面电子结构与光学性质的影响

采用基于密度泛函理论的平面波超软赝势方法,在局域密度近似（ LDA）下研究了Si纳米层厚度和O空位缺陷对Si／SiO2界面电子结构及光学性质的影响．电子结构计算结果表明：在0.815～2.580nm的Si层厚度范围内, Si／SiO2界面结构的能隙随着厚度减小而逐渐增大,表现出明显的量子尺寸效应,这与实验以及其他理论计算结果一致;三种不同的O空位缺陷的存在均使得Si／SiO2界面能隙中出现了缺陷态,费米能级向高能量方向移动,且带隙有微弱增加．光学性质计算结果表明：随着Si纳米层厚度的减小, Si／SiO2界面吸收系数产生了蓝移; O空位缺陷引入后,界面光学性质的变化主要集中在低能区,即低能区的吸收系数和光电导率显著增加．可见,改变厚度和引入缺陷能够有效地调控Si／SiO2界面体系的电子和光学性质,上述研究结果为Si／SiO2界面材料的设计与应用提供了一定的理论依据．     

半导体深能级波函数在Bloch空间的分布特征

在Koster-Slater格林函数以及中心原胞缺陷势近似的基础上第一次给出并讨论了Si,GaAs,GaP深能级波函数在Bloch空间的分布特征。并指出,对于一定能带数目的近似晶体模型,计算深能级波函数的收敛性比计算深能级能量的收敛性要快。 关键词：     

Selecting of modes in nano-laser of silicon quantum dots

In a nano-laser of Si quantum dots (QD), the smaller QD fabricated by nanosecond pulse laser can form the pumping level tuned by the quantum confinement (QC) effect. Coupling between the active centers formed by localized states of surface bonds and the two-dimensional (2D) photonic crystal used to select model can produce a sharp peak at 2.076 eV in the nano-laser. It is interesting to make a comparison between the localized electronic states in gap due to defect formed by surface bonds and the localized photonic states in gap of photonic band due to defect of 2D photonic crystal.     

GaP中N和NNi对等电子陷阱态的压力行为

 半导体中的局域电子态和半导体的能带结构密切相关，揭示局域电子态和能带结构之间的内在关系是当前半导体电子理论的重要方面。而压力光谱实验对研究这种相互关系提供了重要手段。本文对GaP中深、浅两组能级的不同压力行为作了系统的实验研究。实验观察到无论在室温还是在低温，压力小于3.3 GPa时，以N陷阱束缚激子的发光过程为主，大于3.3 GPa时则以自由激子零声子过程为主，并且所有与N有关的陷阱态都具有压力的非线性行为。根据有效质量随压力的变化提出能谷中不同能量态具有不同的压力关系。基于有效质量随压力变化的能带格林函数方法，对N和NNi对的压力系数作了模型计算，其结果和陷阱态的压力行为符合得相当好。证实了带结构，尤其是能谷曲率随压力的变化是决定陷阱态压力行为的主要因素。     

三组元声子晶体中的缺陷态

运用基于平面波的超元胞方法，研究作为缺陷引入的第三组元材料(四氯化碳、水)对二维二组元声子晶体(水/水银，四氯化碳/水银)带结构的影响.结果表明，二组元声子晶体在引入第三组元点缺陷/线缺陷后，在原来的带结构中会出现缺陷态/带，原带隙的位置、宽度变化不大；缺陷态/带频率主要受第三组元材料物性参数的影响；这些缺陷态都是局域化的.因此，在具有宽带隙的二组元体系中引入适当的第三组元点缺陷/线缺陷，让缺陷态/带频率落在二组元体系的带隙中，就可以形成特殊的滤声态/波导态.声子晶体的这一特性对于声波/弹性波的传播和新的声学应用具有重要意义. 关键词： 声子晶体 三组元 点缺陷 线缺陷     

Localized states in the presence of a phosphorus vacancy in GaP

Pseudopotential calculations are reported concerning defect states introduced into the forbidden gap of GaP by an isolated phosphorus vacancy. Localized states are found with energies in the lower part of the gap. Approximate analytic wave functions belonging to these states are also presented.     

Electronic structure of substitutional defects and vacancies in GaSe

We have investigated the nature of defect states associated with substitutional impurities (Cd, In, Sn) and both Ga and Se vacancies in GaSe using ab initio electronic structure methods within density functional theory. These calculations were done using supercell model allowing for internal atomic relaxation. Binding energies (BEs) of defects obtained in this model are compared with effective mass approximation results. Significant central cell corrections are present for most of the defects. This is consistent with charge densities associated with the defect states that show clearly their strongly localized nature. Because of the difficulties associated with LDA/GGA in giving the correct band gap in semiconductors, we have only compared the acceptor BEs with available experiments. Our theoretical results agree well with the experiment for Cd_Ga and V_Ga. The fundamental role played by the Ga dimers in the formation of defect states is discussed.     

Effect of point defects on electronic and magnetic properties of single-layer SiO

Based on spin-polarised density functional theory calculations, we investigated the effect of point defects on electronic and magnetic properties of the single-layer (SL) asymmetric washboard silicon oxide (aw-SiO). The SL-aw-SiO is a counterpart of black phosphorene, and a new candidate of two-dimensional material family. This structure is dynamically and thermally stable and is a nonmagnetic semiconductor with a direct band gap. We found that single vacancy and divacancy give rise to significant change in the electronic and magnetic properties of SL-aw-SiO. The band gap of aw-SiO can be tuned by the substitution of Si atom instead of O atom, the antisite defect, the O atom vacancy and two atom vacancies. In addition, impurity states due to the defects can occur in the band continua and hence the band gap of aw-SiO is reduced. Having an integer magnetic moment, SL-aw-SiO upon Si vacancy and by substitution of O atom instead of Si atom may display half-metallic features.     

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.     

Nonideality of Au/Si and Au/GaAs Schottky barriers due to process-induced defects

A mechanism of local lowering of the Schottky barrier height (SBH) is proposed, which causes nonideality in nearly ideal Au/n-Si and Au/n-GaAs Schottky barriers. Positively ionized defects generated by the process very close to the interface induce electrons in the metal-induced gap states (MIGS) and lower the SBH locally. The spatial density distribution of the ionized defects obtained from the SBH distribution is determined by the unique interaction with the MIGS. The defects are considered to have the negative-U property and are neutralized at very close positions to the MIGS. The potential distributions close to the interface have a considerable potential drop due to the large defect density. These inhomogeneous potentials are coincident with the energy level scheme of the defect identified as the defect causing the nonideality. This defect is Si self-interstitial in Au/Si SB, and As antisite in Au/n-GaAs SB. This MIGS with process-induced defect model supersedes the previously proposed two major Fermi level pinning models. The mystery of the T₀ effect is solved. The thermionic-field emission current taking place in the strong electric field has influence on the I-V characteristics at low temperatures. Regarding the C-V characteristics of Au/Si SB, the observed extra capacitance under the forward bias is an experimental evidence in accordance with the proposed model.     

Paired gap states in a semiconducting carbon nanotube: deep and shallow levels

Several paired, localized gap states were observed in semiconducting single-wall carbon nanotubes using spatially resolved scanning tunneling spectroscopy. A pair of gap states is found far from the band edges, forming deep levels, while the other pair is located near the band edges, forming shallow levels. With the help of a first-principles study, the former is explained by a vacancy-adatom complex while the latter is explained by a pentagon-heptagon structure. Our experimental observation indicates that the presence of the gap states provides a means to perform local band-gap engineering as well as doping without impurity substitution.     

A theoretical investigation of the band alignment of type-I direct band gap dilute nitride phosphide alloy of GaN_xAs_yP_(1-x-y)/GaP quantum wells on GaP substrates

The GaP-based dilute nitride direct band gap material Ga（NAsP） is gaining importance due to the monolithic integra- tion of laser diodes on Si microprocessors. The major advantage of this newly proposed laser material system is the small lattice mismatch between GaP and Si. However, the large threshold current density of these promising laser diodes on Si substrates shows that the carrier leakage plays an important role in Ga（NAsP）/GaP QW lasers. Therefore, it is necessary to investigate the band alignment in this laser material system. In this paper, we present a theoretical investigation to optimize the band alignment of type-I direct band gap GaNxAsyP1-x-y/GaP QWs on GaP substrates. We examine the effect of nitrogen （N） concentration on the band offset ratios and band offset energies. We also provide a comparison of the band alignment of type-I direct band gap GaNxAsyP1-x-y/GaP QWs with that of the GaNxAsyP1-x-y/Al2Ga1-2P QWs on GaP substrates. Our theoretical calculations indicate that the incorporations of N into the well and AI into the barrier improve the band alignment compared to that of the GaAsP/GaP QW laser heterostructures.