First-principles study on structural and electronic properties of AlNSix heterosheet

Under generalized gradient approximation (GGA), the structural and electronic properties of AlN and Si sheets, hydrogen terminated AlN and Si nanoribbons with hexagonal morphology and 2, 4, 6 zigzag chains across the ribbon width and the hexagonally bonded heterosheets AlNSi_x (x=2, 4, and 6) consisting of hexagonal networks of AlN (h-AlN) strips and silicene sheets with zigzag shaped borders have been investigated using the first-principles projector-augmented wave (PAW) formalism within the density function theory (DFT) framework. The AlN sheet is an indirect semiconductor with a band gap of 2.56 eV, while the Si sheet has a metallic character since the lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) meet at one k point from Γ to Z. In the semiconductor 6-ZAlNNR, for example, the states of LUCB and HOVB at zone boundary Z are edge states whose charges are localized at edge Al and N atoms, respectively. In metallic 6-ZSiNR, a flat edge state is formed at the Fermi level E_F near the zone boundary Z because its charges are localized at edge Si atoms. The hybridizations between the edge states of h-AlN strips and silicene sheets result in the appearance of border states in the zigzag borders of heterosheets AlNSi_x whose charges are localized at two atoms of the borders with either bonding or antibonding π character.     

六方AlN本征缺陷的第一性原理研究

用基于密度泛函理论平面波赝势法首先对六方AlN本征点缺陷(氮空位、铝空位、氮替代铝、铝替代氮、氮间隙、铝间隙)存在时的晶格结构进行优化，得到其稳定结构；然后通过各缺陷形成能的计算可得知其在生长过程中形成的难易程度；最后从态密度的角度对各种本征点缺陷引起的缺陷能级及电子占据情况进行了分析.发现除氮空位外其他本征缺陷在带隙中形成的能级都很深，要得到n型或p型AlN必须要引入外来杂质.计算得到的本征缺陷能级对于分析AlN的一些非带边辐射机理有重要帮助. 关键词： 六方AlN 形成能 缺陷能级 态密度     

掺杂GaN/AlN超晶格第一性原理计算研究

第一性原理计算方法在解释实验现象和预测新材料结构及其性质上有着重要作用. 因此, 通过基于密度泛函理论的第一性原理的方法, 本文系统地研究了Mg和Si掺杂闪锌矿和纤锌矿两种晶体结构的GaN/AlN超晶格体系中的能量稳定性以及电学性质. 结果表明: 在势阱层(GaN 层)中, 掺杂原子在体系中的掺杂形成能不随掺杂位置的变化而发生变化, 在势垒层(AlN层)中也是类似的情况, 这表明对于掺杂原子来说, 替代势垒层(或势阱层)中的任意阳离子都是等同的; 然而, 相比势阱层和势垒层的掺杂形成能却有很大的不同, 并且势阱层的掺杂形成能远低于势垒层的掺杂形成能, 即掺杂元素(Mg_Ga, Mg_Al, Si_Ga和Si_Al)在势阱区域的形成能更低, 这表明杂质原子更易掺杂于结构的势阱层中. 此外, 闪锌矿更低的形成能表明: 闪锌矿结构的超晶格体系比纤锌矿结构的超晶格体系更易于实现掺杂; 其中, 闪锌矿结构中, 负的形成能表明: 当Mg原子掺入闪锌矿结构的势阱层中会自发引起缺陷. 由此, 制备以闪锌矿结构超晶格体系为基底的p型半导体超晶格比制备n型半导体超晶格需要的能量更低并且更为容易制备. 对于纤锌矿体系来说, 制备p型和n型半导体的难易程度基本相同. 电子态密度对掺杂体系的稳定性和电学性质进一步分析发现, 掺杂均使得体系的带隙减小, 掺杂前后仍然为第一类半导体. 综上所述, 本文内容为当前实验中关于纤锌矿结构难以实现p型掺杂问题提供了一种新的技术思路, 即可通过调控相结构实现其p型掺杂.     

First-principles investigation of the intrinsic defects in Ti3SiC2

First-principles calculations have been carried out to investigate intrinsic defects including vacancies, interstitials, antisite defects, Frenkel and Schottky defects in the 312 MAX phase Ti₃SiC₂. The formation energies of defects are obtained according to the elemental chemical potentials which are determined by the phase stability conditions. The most stable self-interstitials are all found in the hexahedral position surrounded by two Ti(2) and three Si atoms. For the entire elemental chemical potential range considered, our results demonstrated that Si and C related defects, including vacancies, interstitials and Frenkel defects are the most dominant defects. Besides, the present calculations also reveal that the formation energies of C and Si Frenkel defects are much lower than those of all Schottky defects considered. In addition, the calculated profiles of densities of states for the defective Ti₃SiC₂ indicate that these defects should have great influence on its thermal and electrical properties.     

InP中深能级缺陷的产生与抑制现象

研究了原生和高温退火处理后非掺n型和半绝缘InP单晶材料中产生的缺陷.在磷气氛下退火后，n型和半绝缘InP单晶中均明显产生相当数量的深能级缺陷，而在磷化铁气氛下退火后，InP的缺陷数量明显减少.在退火过程中缺陷的产生与磷和铁的内扩散有直接关系.向内扩散的磷原子和铁原子占据晶格中铟位后，分别产生反位缺陷和铁深受主.实验结果表明，铁通过扩散充分占据了铟位，抑制了铟空位、磷反位等缺陷的形成，而磷气氛下退火后产生的缺陷有铟空位、磷反位等.对InP中的缺陷属性进行了分析. 关键词： 磷化铟 退火 缺陷     

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.     

Density functional study on the electronic properties of ZnS:Te

We performed density functional calculations on the electronic properties of zincblende ZnS with various impurities and defects involved. Our extensive calculations do not provide straightforward support for Te isoelectronic center being the origin for the high photoluminescence observed in the ZnS:Te system, while Te anti-site may be a possibility.     

Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet

The graphene-based materials along with the adsorption of alkali metal ions are suitable for energy conversion and storage applications. Hence in the present work, we have investigated the structural and electronic properties of pristine and defected graphene sheet upon the adsorption of alkali metal ions (Li⁺, Na⁺, and K⁺) using density functional theory (DFT) calculations. The presence of vacancies or vacancy defects enhances the adsorption of alkali ions than the pristine sheet. From the obtained results, it is found that the adsorption energy of Li⁺ on the vacancies defected graphene sheet is higher (3.05?eV) than the pristine (2.41?eV) and Stone–Wales (2.50?eV) defected sheets. Moreover, the pore radius of the pristine and defected graphene sheets are less affected by metal ions adsorption. The increase in energy gap upon the adsorption of metal ions is found to be high in the vacancy defected graphene than that of other sheets. The metal ions adsorption in the defective vacancy sheets has high charge transfer from metal ions to the graphene sheet. The bonding characteristic between the metal ions and graphene sheet are analysed using QTAIM analysis. The influence of alkali ions on the electronic properties of the graphene sheet is examined from the Total Density of States (TDOS) and Partial Density of States (PDOS).     

N极性GaN/AlGaN异质结二维电子气模拟

通过自洽求解薛定谔方程和泊松方程,较系统地研究了GaN沟道层、AlGaN背势垒层、Si掺杂和AlN插入层对N极性GaN/AlGaN异质结中二维电子气(2DEG)的影响,分析表明,GaN沟道层厚度、AlGaN背势垒层厚度及Al组分变大都能一定程度上提高二维电子气面密度,AlGaN背势垒层的厚度和Al组分变大也可提高二维电子气限阈性,且不同的Si掺杂形式对二维电子气的影响也有差异,而AlN插入层在提高器件二维电子气面密度、限阈性等方面表现都较为突出,在模拟中GaN沟道层厚度小于5nm时无法形成二维电子气,超过20nm后二维电子气面密度趋于饱和,而AlGaN背势垒厚度超过40nm后二维电子气也有饱和趋势,对均匀掺杂和delta掺杂而言AlGaN背势垒层Si掺杂浓度超过5×10~(19)cm~(-3)后2DEG面密度开始饱和,而厚度为2nmAlN插入层的引入会使2DEG面密度从无AlN插入层时的0.93×10~(13)cm~(-2)提高到1.17×10~(13)cm~(-2)。     

Pore- and delamination-induced mismatch strain relaxation and conditions for the formation of dislocations,cracks, and buckles in the epitaxial AlN(0001)/SiC/Si(111) heterostructure

A method has been proposed using the example of an AlN/SiC/Si heterostructure according to which the strain state induced in multilayer epitaxial films by the mismatch in the lattice parameters and thermal expansion coefficients of the crystals can be calculated from the experimental temperature dependence of the curvature of the crystal plate. The method makes it possible to estimate the imperfection of the hetero-structure from defect-relieved mechanical stresses caused by mismatch strains. It has been found that there are specific features in the formation of the relief of AlN films grown on SiC/Si substrates prepared by the atomic substitution. Criteria for the formation and preferred orientations of defects (dislocations, cracks, delaminations, and buckles) in AlN films have been calculated. For this purpose, the surface energies and energies of adhesion for different twins at the semiconductor interfaces have been calculated using computational quantum chemistry methods for different crystal faces.     

Synthesis of single-crystalline wurtzite aluminum nitride nanowires by direct arc discharge

High-density hexagonal aluminum nitride (h-AlN) nanowires were synthesized through the direct reaction of Al with nitrogen gas without catalyst and template using a direct arc discharge method. The as-grown AlN nanowires were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, and Raman spectroscopy. The h-AlN nanowires have a diameter in the range 20–70 nm and a length of several tens of micrometers. Vapor–solid growth mechanisms can be employed to explain the formation of the h-AlN nanowires. PACS 81.05.Ea; 81.10.Bk; 81.16.Dn; 68.65.-k; 81.16.-c     

Distribution of silicon over sublattices in semiconducting A3B5 compounds

The stable site of Si substitutional impurities in GaAs and AlAs at T=0 K is determined on the basis of an analysis of the energy of solution of silicon, and of the energies of formation of intrinsic defects and the reaction energies of their interaction obtained by calculating the total energy of the disordered compounds. These calculations indicate that amphotericity and vacancies have an effect on the distribution of Si. At low Si concentrations, Si in GaAs is located on the sublattice of the group III element, and in AlAs, on the sublattice of the group V element. Fiz. Tverd. Tela (St. Petersburg) 39, 264–266 (February 1997)     

Generating Tunable Magnetism in AlN Nanoribbons Using Anion/Cation Vacancies:a First-Principles Prediction

Using first-principles approach, we theoretically study the effect of anion/cation vacancies on structural and electro-magnetic properties of zigzag AlN nanoribbons (ZAlNNRs). Calculations were performed using a full spin-polarized method within the density functional theory (DFT). Our findings shed light on how the edge states combined with vacancy engineering can affect electro-magnetic properties of ZAlNNRs. We found that depending on the nature and number of vacancies, ZAlNNRs can design as half-metal or semiconductor. Our results reveal a significant amount of spin magnetic moment for ZAlNNR with Al vacancies (V_Al). These results may open new applications of AlN nano-materials in spintronics.     

First-principles investigation of low energy E' center precursors in amorphous silica

We show that oxygen vacancies are not necessary for the formation of E' centers in amorphous SiO? and that a single O deficiency can lead to two charge traps. Employing molecular dynamics with a reactive potential and density functional theory, we generate an ensemble of stoichiometric and oxygen-deficient amorphous SiO? atomic structures and identify low-energy network defects. Three-coordinated Si atoms appear in several low-energy defects both in stoichiometric and O-deficient samples where, in addition to the neutral oxygen vacancy, they appear as isolated defects.     

Resonant photoemission at the oxygen K edge as a tool to study the electronic properties of defects at SiO2 /Si and SiO2 /SiC interfaces

Silicon is by far the most important material used in microelectronics, partly due to the excellent electronic properties of its native oxide (SiO₂), but substitute semiconductors are constantly the matter of research. SiC is one of the most promising candidates, also because of the formation of SiO₂ as native oxide. However, the SiO₂/SiC interface has very poor electrical properties due to a very high density of interface states which reduce its functionality in MIS devices. We have studied the electronic properties of defects in the SiO₂/Si and SiO₂/SiC interfaces by means of XAS, XPS and resonant photoemission at the O 1s and the Si 2p edges, using silicon dioxide thermally grown with thicknesses below 10 nm. Our XAS data are in perfect agreement with literature; in addition, resonant photoemission reveals the resonant contributions of the individual valence states. For the main peaks in the valence band we find accordance between the resonant behaviour and the absorption spectra, except for the peaks at −15 eV binding energy, whose resonant photoemission spectra have extra features. One of them is present in both interfaces and is due to similar defects, while another one at lower photon energy is present only for the SiO₂/SiC interface. This is related to a defect state which is not present at the SiO₂/Si interface.     

Influence of impurities on the stability and electronic states of titanium dioxide in the form of anatase

The behavior of impurities (Si, Zr, Mg, Zn) in titanium dioxide with an anatase structure is investigated using the electron-density functional method (with due regard for the spin polarization). The influence of these impurities on the formation of oxygen vacancies and the specific features of the electronic structure is studied. It is demonstrated that the impurities can both improve and deteriorate the optical characteristics of titanium dioxide.     

Influence of line defects on relaxation properties of graphene: A molecular dynamics study

The relaxation properties of single layer graphene sheets containing line defects were investigated using molecular dynamics simulation with AIROBE bond-order interatomic potential. The dynamic evolution of graphene sheets during relaxation condition was analyzed. The simulation results show that the single layer graphene sheets are not perfectly flat in an ideal state, and the graphene sheet shows a significant corrugations at the verge of sheet. The graphene sheet is bent with the line defects at the end of the sheet, and the extent of this bend also increases with the increase of the defect number. Furthemore, the graphene sheet transforms into a paraboloid with the line defects at the middle of the sheet.     

Study on optical and electrical properties of gold-doped silicon fabricated by femtosecond laser

Microstructured silicon (Si) materials have been fabricated by femtosecond (fs) laser ablation and have been hyperdoped with gold (Au) impurities. The ablated Si materials showed large and thermostable infrared absorption at 1.1–2.5 μm wavelengths, which was contributed by sub-band absorption and laser-induced defects absorption. The Au–Si alloy was formed after laser irradiation onto the Au-coated Si surface, which was determined by XRD characterization. Using N-type Si substrate, the fabricated Au-doped Si performed lower sheet carrier density due to the self-compensation effect between deep donor and acceptor energy lever of Au in bulk Si material. From Hall measurement, both the p- and n- types of Au-doped Si samples can be obtained by controlling the type of Si substrate.     

Deep levels in semiconductors

All defects which are dominated by short-range forces belong to the family of ‘deep’ impurities and exhibit distinctly different properties from the familiar shallow donors and acceptors, where the decisive term is the Coulomb potential. Whereas formation of the shallow states relates to a small part of the Brillouin zone and can be described within the effective mass theory, the opposite is true of the deep states. However, it has recently been shown that the formation of deep localized states in semiconductors can be described with speed and accuracy, and in a self-consistent manner, by exploiting the localized character of the main part of the defect potential. It is possible to project the interaction between the localized potential and the rest of the crystal upon a limited number of localized functions, spanning the range of the potential, with an uncertainty which is small compared to the magnitude of the forbidden gap. This is achieved without truncating proper characterization of the electronic structure of the host or the chemical identity of the imperfection. An important step forward has also recently been made in devising novel spectroscopic tools tailored to the problem of detection of deep levels. With the advent of deep level transient spectroscopy, combined with optical and electron-microscope techniques, the defect signature can be established in an interactive manner, instead of relying on a single-event data. New phenomena were brought to light (e.g. multiphonon capture and recombination) and the gap separating theory and experiment narrowed. It is the purpose of this article to review this development, with a view of focusing upon quantitative guidelines resulting from computer modelling of deep level systems in semiconductors, e.g. GaP:N, GaP:O, vacancies and vacancy-related defects in Si and GaAs, Si:Co, etc. Although a truly quantitative comparison with experiment is not yet possible because of the remaining uncertainties in the form of the potential in a reconstructed lattice and incompleteness of the experimental data, the way is open for a comprehensive examination of the problem of deep levels.