High-pressure phase transitions of Mg2Ge and Mg2Sn: First-principles calculations

Phase transitions of the anti-fluorite compounds Mg₂Ge and Mg₂Sn under high pressure were investigated using the first-principles plane-wave method within the pseudopotential and generalized gradient approximations. The calculated results show that Mg₂Ge and Mg₂Sn undergo two first-order phase transitions at high pressure and the sequence of the pressure-induced phase transitions is from the anti-fluorite to the anti-cotunnite, and then to the Ni₂In-type structure. The high pressure behaviors of Mg₂Ge and Mg₂Sn are similar to Mg₂Si and the isostructural alkali-metal oxide Li₂O. Moreover, the electronic and optical properties of both the anti-fluorite and the high-pressure phases are presented.     

Surface chemistry of Fe2O3 nanoparticles on ultrathin oxide layers on Si and Ge

In this paper, we report on a comparative study of the effect of Fe₂O₃ nanoparticles (NP), introduced onto a thin oxide layer formed on silicon and germanium surfaces, on the thermal decomposition pathway of the individual oxide layers. On both the surfaces, NP of Fe₂O₃ undergo a reduction reaction through a bonding partner change reaction, where the oxygen atoms change from Fe to Si or Ge. On both the surfaces, annealing results in the conversion of the suboxide-like species to dioxide-like species (SiO_x to SiO₂ and GeO_x to GeO₂ respectively for Si and Ge surfaces), until the oxide layer decomposes following the desorption of the respective monoxide species (SiO and GeO). Both the Si and Ge corelevels show a larger chemical shift (4.1 and 3.51 eV in Si 2p and Ge 3d corelevels, respectively) for the as-prepared oxide samples with the NP, at room temperature compared to that without the NP (3.7 and 3.4 eV), indicating a catalytic enhancement of the dioxide formation. Selective formation of silicon oxides leads to encapsulation of the nanoparticles and acts like a protective layer, preventing the oxidation of Fe.     

Relative Raman cross sections and deformation potentials of several semiconductors at the E1 resonance

The relative cross sections for one-phonon scattering at the E₁ resonance have been measured for several cubic semiconductors. Using the dielectric theory of the Raman tensor and the values of the real and imaginary parts of the dielectric constant determined from optical measurements we are able to obtain relative values for the intraband deformation potential of the valence bands d⁵_3,0. Taking d⁵_3,0 = 1 for Ge we find the values 2.4, 1.0, 0.42, 0.64 and 1.1 for Si, GaAs, Mg₂Si, Mg₂Ge, and Mg₂Sn, respectively.     

High electronic specific heat of some cubic UX3 intermetallic compounds

The low temperature specific heat of cubic UX₃ intermetallic compounds with X = Al, Ga, In, Si, Ge and Sn have been measured. High values for the coefficient of the electronic specific heat have been found, ranging from 14 to 169 mJ/mol K².     

Synthesis of Ge-Sn at high pressure and high temperature in a laser-heated diamond anvil cell

Ge–Sn compound is predicted to be a direct band gap semiconductor with a tunable band gap. However, the bulk synthesis of this material by conventional methods at ambient pressure is unsuccessful due to the poor solubility of Sn in Ge. We report the successful synthesis of Ge–Sn in a laser-heated diamond anvil cell (LHDAC) at ~7.6 GPa &; ~2000 K. In situ Raman spectroscopy of the sample showed, apart from the characteristic Raman modes of Ge TO (Г) and β-Sn TO (Г), two additional Raman modes at ~225 cm^?1 (named Ge–Sn₁) and ~133 cm^?1 (named Ge–Sn₂). When the sample was quenched, the Ge–Sn₁ mode remained stable at ~215 cm^?1, whereas the Ge–Sn₂ mode had diminished in intensity. Comparing the Ge–Sn Raman mode at ~225 cm^?1 with the one observed in thin film studies, we interpret that the observed phonon mode may be formed due to Sn-rich Ge–Sn system. The additional Raman mode seen at ~133 cm^?1 suggested the formation of low symmetry phase under high P–T conditions. The results are compared with Ge–Si binary system.     

First-principle study of extrinsic defects in CuScO2 and CuYO2

Using first-principles methods, we studied the extrinsic defects doping in transparent conducting oxides CuMO₂ (MSc, Y). We chose Be, Mg, Ca, Si, Ge, Sn as extrinsic defects to substitute for M and Cu atoms. By systematically calculating the impurity formation energy and transition energy level, we find that BeCu is the most prominent extrinsic donor and CaM is the prominent extrinsic acceptor. In addition, we find that Mg atom substituting for Sc is the most prominent extrinsic acceptor in CuScO₂. Our calculation results are expected to be a guide for preparing n-type and p-type materials through extrinsic doping in CuMO₂ (MSc,Y).     

Crystal chemistry of layered carbide, Ti3(Si0.43Ge0.57)C2

 The crystal structure of a layered ternary carbide, Ti₃(Si_0.43Ge_0.57)C₂, was studied with single-crystal X-ray diffraction. The compound has a hexagonal symmetry with space group P6₃/mmc and unit-cell parameters a=3.0823(1) Å, c=17.7702(6) Å, and V=146.21(1) Å³. The Si and Ge atoms in the structure occupy the same crystallographic site surrounded by six Ti atoms at an average distance of 2.7219 Å, and the C atoms are octahedrally coordinated by two types of symmetrically distinct Ti atoms, with an average C-Ti distance of 2.1429 Å. The atomic displacement parameters for C and Ti are relatively isotropic, whereas those for A (=0.43Si+0.57Ge) are appreciably anisotropic, with U₁₁ (=U₂₂) being about three times greater than U₃₃. Compared to Ti₃SiC₂, the substitution of Ge for Si results in an increase in both A-Ti and C-Ti bond distances. An electron density analysis based on the refined structure shows that each A atom is bonded to 6Ti atoms as well as to its 6 nearest neighbor A site atoms, whether the site is occupied by Si or Ge, suggesting that these bond paths may be significantly involved with electron transport properties.     

Electronic, magnetic and transport properties of Co2TiZ (Z=Si, Ge and Sn): A first-principle study

We have studied the electronic structure, magnetic and transport properties of some Co based full Heusler alloys, namely Co₂TiZ (Z=Si, Ge and Sn), in the frame work of first-principle calculations. The calculations show that Co₂TiZ (X=Si, Ge and Sn) are to be half-metallic compounds with a magnetic moment of 2 μ_B, well consistent with the Slater-Pauling rule. The electronic structure results reveal that Co₂TiZ has the high density of states at the Fermi energy in the majority-spin state and show 100% spin polarization. Our results also suggest that both the electronic and magnetic properties in these compounds are intrinsically related to the appearance of the minority-spin gap. The origin of energy gap in the minority-spin states is discussed in terms of the electron splitting of Z (Z=Si, Ge and Sn) and 3d Co atoms and also the d-d hybridization between the Co and Ti atoms. The transport properties of these materials are discussed on the basis of Seebeck coefficients, electrical conductivity coefficients and thermal conductivity coefficients.     

Electroluminescence from thin SiO2 layers after Si- and C-coimplantation

In this paper we explore the electroluminescence (EL) properties of thermally grown 350 nm thick SiO₂ layers co-implanted with Si⁺ and C⁺ ions. The implanted fluences were chosen in such a way that peak concentrations of excess Si and C of 5–10 at% were achieved. The devices show a broad photoluminescence (PL) between 2.0 and 3.2 eV with a main peak around 2.7 eV. The broad EL spectra show additional peaks around 3.3 eV and between 2.1 and 2.5 eV which are decreased with increasing Si/C concentration. The shape of the EL spectra does not change with increasing injection currents which implies that various types of defects occur for the different concentrations. The device stability is improved in comparison to Ge or Sn implanted oxide layers.     

Modified growth of Ge quantum dots using C2H4 mediation by ultra-high vacuum chemical vapor deposition

C₂H₄ mediations were used to modify the Stranski-Krastanow growth mode of Ge dots on Si(0 0 1) at 550 °C by ultra-high vacuum chemical vapor deposition. With appropriate C₂H₄-mediation to modify the Si surface, the elongated Ge hut clusters can be transformed to highly uniform Ge domes with a high Ge composition at the core. These C₂H₄-mediated Ge dots, almost bounded by {1 1 3} facets, have an average diameter and height of 55 and 9 nm, respectively. We propose two major mechanisms to depict the formation of these C₂H₄-mediated Ge dots: (i) an almost hydrogen-passivated Si surface to limit the nucleation sites for dot formation, and (ii) the incorporation of Ge atoms, repelled by the C-rich areas, into the existing Ge dots. This work provides a useful scheme to tune the topography of Ge dots in an UHV/CVD condition for possible optoelectronic applications.     

Theoretical prediction of the structural,elastic, electronic and thermodynamic properties of V3M (M = Si,Ge and Sn) compounds

Density functional theory (DFT), is used in our calculations to study the V₃M (M = Si, Ge and Sn) compounds, we are found that V₃Sn compound is mechanically unstable because of a negative C₄₄ = −19.41 GPa. For each of these compounds considered, the lowest energy structure is found to have the lowest N(E_f) value. Also there is a strong interaction between V and V, the interaction between M (M = Si, Ge, Sn) and V (M and M) is negative, not including Si [Sn]. In phonon density of states PDOS, the element contributions varies from lighter (high frequency) to heaviest (low frequency).     

Impurity doping into Mg2Sn: A first-principles study

We studied the formation energy and atomic structure of impurities in Mg₂Sn using first-principles plane-wave total energy calculations. Twenty elements, namely H, Li, Na, K, Rb, Sc, Y, La, Cu, Ag, Au, B, Al, Ga, In, N, P, As, Sb, and Bi, were selected as the impurity species. We considered structural relaxation of the atoms within the second nearest neighbors of the impurity atom in the 48-atom supercell. The results of the formation energy calculations suggested that Sc, Y, La, P, As, Sb, and Bi are good n-type dopants whereas Li and Na are good p-type dopants. The electrical properties of Li-, Na-, and Ga-doped Mg₂Sn and La-doped Mg₂(Si, Sn) composites reported previously can be explained by the low formation energies of Li, Na, Ga, and La in Mg₂Sn.     

Mn5Ge2.7M0.3 (M=Ga，Al，Sn) 化合物的磁性和磁熵变

研究了Mn₅Ge_2.7M_0.3(M=Ga，Al，Sn)化合物的磁性和磁熵变. x射线衍射实验表明，研究的化合物均呈六角Mn₅Si₃型结构. 三种原子对Ge原子的替代，使得平均Mn原子磁矩下降，但居里温度没有明显的变化. 由于磁矩的降低，导致磁熵变值的下降，在磁场变化为4.0×10⁶A·m^-1时，对应于M=Ga，Al和Sn的样品，最大磁熵变值ΔS^max_Ｍ分别为6.1，6.3和5.3J·kg^-1K^-1，但磁熵变峰值的半高宽ΔＴ_ＦＷＨＭ有所增加. 另外，Mn₅Ge_2.7M_0.3(M=Ga，Al，Sn)化合物在高于居里温度的Arrott曲线上出现了一个不连续点，即样品在一定温度下的顺磁磁化率在某一临界磁场下发生了突变，临界磁场与温度几乎呈正比关系.这可能是由于样品在加一定磁场时3d带的费米能级发生了变化，使得有效电子数的减少所致. 关键词： 居里温度 平均Mn原子磁矩 磁熵变 Arrott图     

Behavior of N atoms in atomic-order nitrided Si0.5Ge0.5(1 0 0)

Behavior of N atoms in atomic-order nitrided Si_0.5Ge_0.5(1 0 0) by heat treatment in Ar at 600 °C was investigated by X-ray photoelectron spectroscopy (XPS). For thermal nitridation by NH₃ at 400 °C, nitridation of surface Si atoms tends to proceed preferentially over nitridation of surface Ge atoms. It is also clear that, with the heat treatment, nitridation of Si atoms proceeds by transfer of N atoms from Ge atoms. Angle-resolved XPS results show that Ge fraction beneath the surface nitrided layer increases significantly at 600 °C compared to the initial surface. These results indicate that preferential nitridation of Si atoms at surface over Ge atoms induces Ge segregation beneath the surface nitrided layer at higher temperatures above 400 °C.     

Electronic structure and thermoelectric properties of (Mg<Subscript>2</Subscript>X)<Subscript>2</Subscript> / (Mg<Subscript>2</Subscript>Y)<Subscript>2</Subscript> (X,Y = Si,Ge, Sn) superlattices from first-principle calculations

To identify thermoelectric materials containing abundant, low-cost and non-toxicelements, we have studied the electronic structures and thermoelectric properties of(Mg₂X)₂/(Mg₂Y)₂ (X, Y = Si, Ge, Sn) superlattices withstate-of-the-art first-principles calculations using a modified Becke and Johnson (mBJ)exchange potential. Our results show that (Mg₂Ge)₂/ (Mg₂Sn)₂ and(Mg₂Si)₂/(Mg₂Sn)₂ are semi-metals using mBJ plusspin-orbit coupling (mBJ +SOC), while (Mg₂Si)₂/ (Mg₂Ge)₂ ispredicted to be a direct-gap semiconductor with a mBJ gap value of 0.46 eV andmBJ + SOC gap valueof 0.44 eV. Thermoelectric properties are predicted by through solving the Boltzmanntransport equations within the constant scattering time approximation. It is found that(Mg₂Si)₂/(Mg₂Ge)₂ has a larger Seebeck coefficient andpower factor than (Mg₂Ge)₂/ (Mg₂Sn)₂ and(Mg₂Si)₂/(Mg₂Sn)₂ for both p-type and n-type doping. Thedetrimental influence of SOC on the power factor of p-type (Mg₂X)₂/(Mg₂Y)₂ (X, Y = Si, Ge, Sn) is analyzed as afunction of the carrier concentration, but there is a negligible SOC effect for n-type.These results can be explained by the influence of SOC on their valence and conductionbands near the Fermi level.     

低能离子注入形成氮化硅薄膜特性的研究

低能离子束与表面相互作用主要呈现溅射、注入等现象。本文研究了在1.35keVN₂⁺离子注入形成氮化硅的特性,并研究了注入和溅射的并存过程。在高剂量、低能(<10keV)注入的情况下,提出了有效剂量的概念,并建立了刻蚀速率、射程与有效注入剂量的关系。还用俄歇电子能谱(AES)、X射线光电子能谱(XPS)、透射电子显微镜(TEM)、背散射分析(RBS)测定了薄膜的有关特性。 关键词：     

High resistance modulation by the electric field based on La0.9Sr0.1MnO3/SrTiO3/Si structure

A field-effect configuration based on La_0.9Sr_0.1MnO₃/SrTiO₃/Si structure is fabricated on Si substrate by laser molecular-beam epitaxy. The resistance modulation by electric field of the La_0.9Sr_0.1MnO₃/SrTiO₃/Si structure is investigated in detail. An evident resistance modulation effect is observed at 80 K. The channel resistance modulation by field effect reaches 1.4×10⁷% and 2.6×10⁶% when V _DS are −2 and −6.5 V, respectively. The ON/OFF ratio of approximately 4000 is obtained. The present results are worthy of further investigations for potential applications of resistance modulation by electrostatic field in the heterostructures consisting of perovskite oxides and Si. Supported by the National Natural Science Foundation of China (Grant No. 50672120) and the National Basic Research Program of China (Grant No. 2004CB619004)     

Decay of 59.3 min 128Sn to levels of 128Sb

The γ-ray spectra associated with the decay of 59.3 min ¹²⁸Sn have been measured with Ge(Li) detectors. In order to recognize γ-rays of ¹²⁸Sn and ^128mSb, the decay and/or growth of γ-rays emitted from a tin sample separated chemically from fission products were measured. The decay of ¹²⁸Sn is followed by the intense Sb X-rays and 32.1, 45.8, 75.1, 80.9, 115.9, 152.6, 404.4, 482.3, 557.3 and 680.2 keV γ-rays. On the basis of the measured singles and γ-γ coincidence spectra and the analysis of intensities of true sum peaks, a new decay scheme has been constructed. The 10.0 min isomer in ¹²⁸Sb decays by β-emission (96.4%) to excited levels in ¹²⁸Te and by an isomeric transition (3.6 %) to the 9.1 h ground state.     

Luminescence properties of Ge implanted SiO2:Ge and GeO2:Ge films

We have investigated cathodeluminescence (CL) of Ge implanted SiO₂:Ge and GeO₂:Ge films. The GeO₂ films were grown by oxidation of Ge substrate at 550 °C for 3 h in O₂ gas flow. The GeO₂ films on Ge substrate and SiO₂ films on Si substrate were implanted with Ge-negative ions. The implanted Ge atom concentrations in the films were ranging from 0.1 to 6.0 at%. To produce Ge nanoparticles the SiO₂:Ge films were thermally annealed at various temperatures of 600-900 °C for 1 h in N₂ gas flow. An XPS analysis has shown that the implanted Ge atoms were partly oxidized. CL was observed at wavelengths around 400 nm from the GeO₂ films before and after Ge⁻-implantation as well as from SiO₂:Ge films. After Ge⁻-implantation of about 0.5 at% the CL intensity has increased by about four times. However, the CL intensity from the GeO₂:Ge films was several orders of magnitude smaller than the intensity from the 800 °C-annealed SiO₂:Ge films with 0.5 at% of Ge atomic concentration. These results suggested that the luminescence was generated due to oxidation of Ge nanoparticles in the SiO₂:Ge films.     

Laser treatment of Si-Al2O3 two-layer target

The laser treatment of two-layer Si-Al₂O₃ target at λ=1064 nm and P=170 W in a N₂+O₂ atmosphere by electron microscopy, atomic force microscopy, X-ray microanalysis, and IR-spectroscopy was investigated. It is established that in the stage of fracture of a silicon plate, the ablation products were silicon clusters into which, when passing over, oxygen and nitrogen diffused. On collective plate, a SiO_xN composite film formed. In the stage of fracture of an alumina plate, the oxidation of silicon in the channel zone and the interaction of Al and Si oxides, accompanied by their nitration, occurred. In this stage, evolved oxide vapors and ejected mullite drops deposit on the SiO_xN film. On collective plate, mullite nanowhiskers grew from mullite drops by the vapor-liquid-solid body mechanism.