From Si nanowire to SiC nanotube

Si nanowires (NWs), with diameters of about 800 nm and lengths of about 10 ??m, previously synthesized by the VLS method with gold catalyst, were carburized at 1,100 °C under methane for conversion into SiC nanostructures. These experiments have shown that Si NWs have been transformed into SiC nanotubes (NTs) with approximately the same sizes. Nanotubes?? sidewall thickness varies from 20 to 150 nm depending on the NTs?? height. These SiC nanotubes are hexagonal in shape and polycrystalline. A model of growth based on the out-diffusion of Si through the SiC layer was proposed to explain the transformation from Si nanowires to SiC nanotubes. This model was completed with thermodynamic calculations on the Si?CH₂?CCH₄?CO₂ system and with results from complementary experiment using propane precursor. Routes for obtaining crystalline SiC NTs using this reaction are proposed.     

扶手椅型碳化硅纳米管电子结构和光学性质的研究

本文基于密度泛函理论研究了扶手椅型碳化硅纳米管(SiCNT)的电子结构、成键机制以及其光学性质。研究结果表明:当碳和硅的原子比为1∶1时,SiCNT的结构最为稳定,并且表现出诸多的优良性质。通过分析计算结果我们发现,SiCNT是间接带隙材料,并且管子的带隙随着直径的增加而增加。从SiCNT的轨道图谱中我们看到碳和硅原子之间属于sp2杂化,同时硅原子周围的电子密度明显要低于碳原子周围的电子密度。对能态密度的计算我们得知碳原子和硅原子分别主导价带和导带。与其它纳米管(BN)有所不同,SiCNT的光学性质更接近于各向同性材料。     

Modulation of band gap by normal strain and an applied electric field in SiC-based heterostructures

The structure and electronic properties of the WS₂/SiC van der Waals (vdW) heterostructures under the influence of normal strain and an external electric field have been investigated by the ab initio method. Our results reveal that the compressive strain has much influence on the band gap of the vdW heterostructures and the band gap monotonically increases from 1.330 to 1.629 eV. The results also imply that electrons are likely to transfer from WS₂ to SiC monolayer due to the deeper potential of SiC monolayer. Interestingly, by applying a vertical external electric field, the results present a parabola-like relationship between the band gap and the strength. As the E-field changes from to ?0.50 +0.20 V/Å, the band gap first increases from zero to a maximum of about 1.90 eV and then decreases to zero. The significant variations of band gap are owing to different states of W, S, Si, and C atoms in conduction band and valence band. The predicted electric field tunable band gap of the WS₂/SiC vdW heterostructures is very promising for its potential use in nanodevices.     

Stability and band offsets between Si and LaAlO<Subscript>3</Subscript>

The replacement of traditional SiO₂ with high-k oxides allows the physical thickness of the gate dielectric to be thinner without the tunneling problem in Si-based metal-oxide-semiconductor field-effect transistors. LaAlO₃ appears to be a promising high-k material for use in future ultra large scale integrated devices. In the present paper, the electronic properties of Si/LaAlO₃ (001) heterojunctions are investigated by first-principles calculations. We studied the initial adsorption of Si atoms on the LaAlO₃ (001) surface, and found that Si atoms preferentially adsorb on top of oxygen atoms at higher coverage. The surface phase diagrams indicate that Si atoms may substitute oxygen atoms at the LaO-terminated surface. The band offsets, electronic density of states, and atomic charges are analyzed for the various Si/LaAlO₃ heterojunctions. Our results suggest that the Si/AlO₂ interface is suitable for the design of metal oxide semiconductor devices because the valence and conduction band offsets are both larger than 1 eV.     

Electronic structure and magnetism of Fe-doped SiC nanotubes

The electronic structure and magnetic properties of Fe-doped SiC nanotubes are investigated by using the first-principles method based on density functional theory(DFT) in the local spin density approximation(LSDA).The calculation results indicate that the SiC nanotube of Fe substitution for C exhibits antiferromagnetism while ferromagnetism features prominently when Fe substitutes Si.This is a kind of half-metal magnetic material.The formation energy calculation results show that the formation energy of ferromagnetic structure is 3.2 eV lower than that of antiferromagnetic structure.Fe atoms are more likely to replace Si atoms.Spin-orbit coupling induces electron spin polarization in the ground state.Also,the doping Fe atoms make relaxation towards the outside of the tube to some extent and larger geometric distortion occurs when Fe substitutes C,but the whole geometric structure of SiC nanotubes is not damaged due to the doping.It is revealed in the calculation of energy band structure and density of states that more dispersed distribution of energy levels is produced near the Fermi level.For Fe substitution for Si,obviously there are spin-split and intense p-d hybrid effects by Si 3p electron spins and Fe 3d electron spins localized at the exchanging interactions between magnetic transitional metal(TM) impurities.Spin electronic density results indicate that system magnetic moments are mainly generated by the unpaired 3d electrons of Fe atoms.All these results show that the transition metal doping SiC nanotube could be a potential route to fabricating the promising magnetic materials.     

Photoemission studies of initial oxidation for ultra-thin zinc film on 6H-SiC(0 0 0 1) surface with synchrotron radiation

The thermal oxidation process of metallic zinc on 6H-SiC(0 0 0 1) surface has been investigated by using atomic force microscopy (AFM), synchrotron radiation photoelectron spectroscopy (SRPES) and XPS methods. The AFM images characterize the surface morphology of ZnO film formed during the thermal oxidation and SRPES record the valence band, Si 2p and Zn 3d spectra at different stages. The O 1s peak is recorded by XPS because of the energy limit of the synchrotron radiation. Our results reveal that the silicon oxides layer of SiC substrate can be reduce by hot metallic zinc atom deposition. The oxygen atoms in the silicon oxides are captured by the zinc atoms to form ZnO_x at the initial stage and as a result, the oxidized SiC surface are deoxidized. After the zinc deposition with the final thickness of 2.5 nm, the sample is exposed in oxygen atmosphere and annealed at different temperatures. According to the evolution of peaks integrated intensities, it is considered that the Zn/SiC system will lose zinc atoms during the annealing in oxygen flux at high temperature due to the low evaporation temperature of pure zinc. After further annealing in oxygen flux at higher temperature, the substrate is also oxidized and finally the interface becomes a stable SiC-SiO_x-ZnO sandwich structure.     

X-ray absorption and photoemission spectroscopy of 3C- and 4H-SiC

We have studied the electronic properties of 3C- and 4H-SiC with X-ray absorption (XAS). Particular emphasis is placed on the conduction bands because they exhibit larger differences between the various SiC polytypes than valence bands. XAS spectra at the Si2p and C1s edges provide projections onto Si3d, 4s and C2p conduction band states. We explain the observed differences in the Si L_2,3 XAS data to arise from transition into dispersive bands which occur at the M and K point of the hexagonal Brillouin zone. The XAS data are sensitive to a difference in the dispersion of the two lowest conduction bands. For 3C-SiC the dispersion is larger than for 4H-SiC in agreement with theory. We compare the XAS data at the Si L edge with CFS and CIS spectra and find that the SiLVV Auger is dominant.     

The structure and photoluminescence properties of Cr-doped SiC films

Cr-doped SiC films are prepared by the RF-magnetron sputtering technique on Si substrates with a composite target of a single-crystalline SiC containing several Cr pieces on the surface. The as-deposited films are annealed in the temperature of 1000 °C under nitrogen ambient. The structure of the samples has been characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS), and Raman scattering measurement. The results show that the SiC crystal is formed and that majority of Cr doped in the SiC resulted in the formation of the C clusters. Then the photoluminescence (PL) spectra of the samples are observed in the visible range at room temperature. The optical properties of the samples have also been discussed briefly. We attribute the origin of the 412-nm PL band to a kind of C cluster center.     

表面氧钝化碳化硅纳米团簇电子结构和光学性质的第一性原理研究

基于密度泛函理论(DFT)和广义梯度近似(GGA),对氧钝化条件下4H-SiC纳米团簇的电子结构和光学性质进行了研究。计算了不同直径的4H-SiC纳米球氧钝化后的能带结构、电子态密度和光学性质。团簇的尺度在0.4~0.9 nm之间,构建表面仅存在硅氧双键和表面仅存在碳氧双键的两种模型。研究表明硅氧双键和碳氧双键所引起的缺陷态位于原4H-SiC的价带和导带之间,并且缺陷态与价带顶的能量差随纳米团簇颗粒直径的增大而减小;缺陷态主要是由Si原子外层电子和氧原子外层电子轨道杂化引起的。同时,由于氧的存在,对碳化硅的结构产生一定的影响,这也是缺陷态形成的一个原因。另外,碳氧双键和硅氧双键钝化对4H-SiC纳米团簇的光学性质有着不同的影响。在表面仅存在C=O的情况下,4H-SiC纳米团簇表现出各向同性的性质。在表面仅存在Si=O的情况下,4H-SiC纳米团簇表现出各向异性的性质。     

硫化锌纳米管稳定性、电子性质和磁性质的比较研究

用第一性原理方法系统地研究硫化锌纳米管的稳定性、电子性质和掺杂磁性质.比较三种纳米管的稳定性.研究表明,六边形截面的双壁管的稳定性最高,相同截面的单壁管稳定性次之,而圆截面的之字形和扶手椅纳米管稳定性最低.电子能带结构计算表明它们都是直接带隙半导体.纳米管表面氢吸附后,六边形截面的单壁管转变为间接带隙半导体.研究了磁性原子掺杂六边形截面管的磁性质.发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是一个放热反应.纳米管的总磁矩等于掺杂的磁性原子的磁矩.这些单掺杂纳米管在可调磁的新材料方面有潜在的应用价值.     

First-principle study of nanostructures of functionalized graphene

We present first-principle calculations of 2D nanostructures of graphene functionalized with hydrogen and fluorine, respectively, in chair conformation. The partial density of states, band structure, binding energy and transverse displacement of C atoms due to functionalization (buckling) have been calculated within the framework of density functional theory as implemented in the SIESTA code. The variation in band gap and binding energy per add atom have been plotted against the number of add atoms, as the number of add atoms are incremented one by one. In all, 37 nanostructures with 18C atoms, 3 × 3 × 1 (i.e., the unit cell is repeated three times along x-axis and three times along y-axis) supercell, have been studied. The variation in C–C, C–H and C–F bond lengths and transverse displacement of C atoms (due to increase in add atoms) have been tabulated. A large amount of buckling is observed in the carbon lattice, 0.0053–0.7487 Å, due to hydrogenation and 0.0002–0.5379 Å, due to fluorination. As the number of add atoms (hydrogen or fluorine) is increased, a variation in the band gap is observed around the Fermi energy, resulting in change in behaviour of nanostructure from conductor to semiconductor/insulator. The binding energy per add atom increases with the increase in the number of add atoms. The nanostructures with 18C+18H and 18C+18F have maximum band gap of 4.98 eV and 3.64 eV, respectively, and binding energy per add atom –3.7562 eV and –3.3507 eV, respectively. Thus, these nanostructures are stable and are wide band-gap semiconductors, whereas the nanostructures with 18C+2H, 18C+4H, 18C+4F, 18C+8F, 18C+10F and 18C+10H atoms are small band-gap semiconductors with the band gap lying between 0.14 eV and 1.72 eV. Fluorine being more electronegative than hydrogen, the impact of electronegativity on band gap, binding energy and bond length is visible. It is also clear that it is possible to tune the electronic properties of functionalized graphene, which makes it a suitable material in microelectronics.     

Preparation and characterization of pulsed laser deposition (PLD) SiC films

Si K-edge XAFS was used to characterize a stoichiometric SiC film prepared by pulsed KrF laser deposition. The film was deposited on a p-type Si(1 0 0) wafer at a substrate temperature of 250 °C in high vacuum with a laser fluence of ∼5 J/cm². The results reveal that the film contains mainly a SiC phase with an amorphous structure in which the Si atoms are bonded to C atoms in its first shell similar to that of crystalline SiC powder but with significant disorder.     

Research on adhesion strength and optical properties of SiC films obtained via RF magnetron sputtering

SiC is widely used in various mechanical applications as a protective film because of its strength, thermal stability and good mechanical hardness. Here, amorphous SiC thin films with AlN as a buffer layer were deposited on glass and Si substrates through RF magnetron sputtering at different RF powers. The influence of the AlN buffer layer thickness on the morphological and the mechanical properties of the composite films was investigated. Results demonstrate that the AlN buffer layer can effectively improve the adhesion strength of SiC thin films, which has increased gradually from 26.78 N to 37.66 N. The transmittance of SiC thin films was measured using a UV–Vis–NIR spectrophotometer over a spectral range of 300–1200 nm. The average transmittance of SiC films decreases with increasing RF power, and their optical band gap values have varied from 3.31 eV to 3.50 eV.     

Ta/Ni/Ta multilayered ohmic contacts on n-type SiC

The interface formation, electrical properties and the surface morphology of multilayered Ta/Ni/Ta/SiC contacts were reported in this study. It was found that the conducting behavior of the contacts so fabricated is much dependent on the metal layer thickness and the subsequent annealing temperature. Auger electron spectroscopy (AES) and X-ray diffraction analyses revealed that Ni₂Si and TaC formed as a result of the annealing. The Ni atoms diffused downward to metal/SiC interface and converted into Ni₂Si layer in adjacent to the SiC substrate. The released carbon atoms reacted with Ta atoms to form TaC layer. Ohmic contacts with specific contact resistivity as low as 3 × 10⁻⁴ Ω cm² have been achieved after thermal annealing. The formation of carbon vacancies at the Ni₂Si/SiC interface, probably created by dissociation of SiC and formation of TaC during thermal annealing, should be responsible for the ohmic formation of the annealed Ta/Ni/Ta contacts. The addition of Ta into the Ni metallization scheme to n-SiC restricted the accumulation of carbon atoms left behind during Ni₂Si formation, improving the electrical and microstructure properties.     

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采用分子动力学模拟方法研究了样品温度对Ar+与SiC样品表面相互作用的影响。由模拟结果可知,SiC样品中Si原子的溅射产额随着温度的升高而增加,而温度对C原子的溅射产额影响不大。在相同温度下,Si原子的溅射产额要高于C原子的溅射产额。溅射出来的Si原子和C原子主要来源于样品的表层区域,样品中的Si和C原子密度、键密度及它们的成键方式也发生了较大的变化。初始样品中Si和C原子的密度是均匀的,而被轰击过后的样品表面Si原子的密度要高于C原子,而样品中部C原子的密度要高于Si原子。初始样品都是Si-C键,成键方式为Si-Csp3;被轰击过后又有Si-Si和C-C键,成键方式也发生了变化,还有Si-Csp1和Si-Csp2。     

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.     

自支撑Zr膜制备及软X射线透过性能研究

软X射线波段滤光膜材料大都为自支撑金属薄膜,实验室环境下自支撑薄膜长期与空气接触表面易氧化,空气中的杂质原子进入自支撑薄膜内部,致使自支撑膜光学性能大幅下降.5 nm至20 nm软X射线波段Zr具有较低的质量吸收系数和较小的密度,在该波段Zr滤光膜透过率较高.采用脱模剂法制备自支撑Zr膜,在洁净的浮法玻璃上蒸镀一层Na...     

Electronic structure,mechanical and optical properties of ternary semiconductors Si1-xGexC (X = 0, 0.25, 0.50, 0.75, 1)

The electronic structure of silicon carbide with increasing germanium content have been examined using first principles calculations based on density functional theory. The structural stability is analysed between two different phases, namely, cubic zinc blende and hexagonal phases. The zinc blende structure is found to be the stable one for all the Si_1-xGe_xC semiconducting carbides at normal pressure. Effect of substitution of Ge for Si in SiC on electronic and mechanical properties is studied. It is observed that cubic SiC is a semiconductor with the band gap value 1.243?eV. The band gap value of SiC is increased due to the substitution of Ge and the band gap values of Si _0.75 Ge _0.25 C, Si _0.50 Ge _0.50 C, Si _0.25 Ge _0.75 C and GeC are 1.322 eV, 1.413 eV, 1.574 eV and 1.657?eV respectively. As the pressure is increased, it is found that the energy gap gets decreased for Si_1-x Ge_xC (X?=?0, 0.25, 0.50, 0.75, 1). The elastic constants satisfy the Born – Huang elastic stability criteria. The bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio are also calculated and compared with the other available results.     

Electronic properties of a silicon carbide nanotube under uniaxial tensile strain: a density function theory study

The electronic properties of an armchair (4,4) single-walled silicon carbide nanotube (SWSiCNT) with the length and diameter of 22.4 and 6.93 Å, respectively under different tensile strains are investigated by density functional theory (DFT) calculation. The change of highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gap of the nanotube has been observed during the elongation process. Our results show that the gap will significantly decrease linearly with the increase of axial strain. Two different slopes are found before and after an 11% strain in the profiles of the HOMO–LUMO gap. The radial buckling has been performed to investigate the radial geometry of nanotube. The partial density of states (PDOS) of two neighboring Si and C atoms of the nanotube are further studied to demonstrate the strain effect on the electronic structure of SiC nanotube. The PDOS results exhibit that the occupied states of Si atom and the unoccupied states of C atom are red-shifted and blue-shifted under stretching, respectively. Mulliken charge analysis reveals that Si and C atoms will become less ionic under the larger strain. The electron differences of silicon carbide nanotube (SiCNT) on tensile loading are also studied.     

Structure and stability of a silicon cluster on sequential doping with carbon atoms

SiC is a highly stable material in bulk. On the other hand, alloys of silicon and carbon at nanoscale length are interesting from both technological as well fundamental view point and are being currently synthesized by various experimental groups (Truong et. al., 2015 [26]). In the present work, we identify a well-known silicon cluster viz., Si₁₀ and dope it sequentially with carbon atoms. The evolution of electronic structure (spin state and the structural properties) on doping, the charge redistribution and structural properties are analyzed. It is interesting to note that the ground state SiC clusters prefer to be in the lowest spin state. Further, it is seen that carbon atoms are the electron rich centres while silicon atoms are electron deficient in every SiC alloy cluster. The carbon–carbon bond lengths in alloy clusters are equivalent to those seen in fullerene molecules. Interestingly, the carbon atoms tend to aggregate together with silicon atoms surrounding them by donating the charge. As a consequence, very few Si–Si bonds are noted with increasing concentrations of C atoms in a SiC alloy. Physical and chemical stability of doped clusters is studied by carrying out finite temperature behaviour and adsorbing O₂ molecule on Si₉C and Si₈C₂ clusters, respectively.