First principles study of electronic and structural properties of the Ge/GeO2 interface

The electronic and structural properties of the Ge/GeO₂ interface are addressed through a density functional simulation scheme which includes the use of hybrid functionals for achieving accurate band gaps, band offsets and defect levels. The present work discusses the germanium dangling bond levels, the thermodynamics of GeO_x, the stability of the oxygen vacancy across Ge/HfO₂ interfaces, the atomic structure of GeO_x, electron and hole trapping in GeO_x, and the band alignment at the Ge/GeO₂ interface.     

Energy and momentum relaxation of charge carriers in Ge and Si under uniaxial stress

Measurements of the piezoresistance and the energy relaxation time T_?, in Ge and Si under uniaxial stress up to 4 kb are reported in the temperature range 30 K < T < 300 K. The measurements of t_? have been performed in the warm carrier range using the harmonic mixing technique. The experimental results for the piezoresistance and energy relaxation time in n-type material can roughly be understood in terms of carrier redistribution in the conduction band valleys whose degeneracy is lifted by the stress. Information is obtained from these measurements about the relative strength of ? and g type intervalley scattering in n-Si; we find nearly equal coupling strength for both scattering types. For the p-type material the experiments show convincingly that the main effect of stress on transport quantities is also caused by the lifted degeneracy of the heavy and light hole bands, as predicted already by Adams, and by Pikus and Bir. The nonlinear dependence of the piezoresistance and τ_? on the stress can very well be explained by approximating the heavy and light hole bands as spherical and parabolical and using the deformation potential constant b as a parameter. The value of ≈2eV obtained for |b| is in good agreement with earlier results for p-Ge.     

Opto-electronic properties of CuAlO2

CuAlCO₂ is a p-type semiconductor with an average hole mobility of $\text{1.1 × 10}{}^{\mathrm{?7}}\text{m}{}^2\text{Vs}$. From photoelectrochemical measurements its bandgap is found to be indirect allowed at 1.65 eV; other interband transitions are at 2.3 and 3.5 eV. The valence band is made up mainly from Cu-3d wave functions and lies 5.2 eV below the vacuum level.     

Electronic structure of strained Sin/Gen(001) superlattices

Using the empirical tight binding method we have investigated the electronic properties of the Si_n/Ge_n(001) strained superlattices as a function of the superlattice periodicity and the band misfit. For n ≥ 4 we have found that first and second conduction band states are localized in Si. The hole states localized in Ge appear for n ≥ 4. The difference between the direct and indirect band gaps is reduced from 2.01 eV for bulk Si to 0.01 eV for n=6 which can be considered to be quasi-direct. For the cases n=6 and n=8, the band gap might become direct for large values of band misfit.     

Indirekte Band-Band-Stoßrekombination in Germanium

Photoemission from Ge, caused by carrier injection via ap-n-junction was observed at a wavelength about 1 μm at room temperature. The dependence on energy, temperature and carrier density shows, that there appears a high energy tail of a radiative band to band recombination, which cannot be the tail of the usual radiative recombination in Ge. The intensity of the photoemission is proportional ton ² p ². The experimental results are explained as follows: Via indirect band to band Auger-recombination a hole is brought into the split-off band. In this band, the hole reaches thermal equilibrium with the lattice. While it remains in this band, it is able to recombine radiatively with electrons of the conduction band.     

Electroreflectance from flatband

One strategy for achieving quantitative electroreflectance, electroreflectance from flatband, is reviewed. In flatband electroreflectance, major emphasis is placed on determining the conditions for zero space charge, flatband. Modulations are then done from this condition to large depletion or accumulation band bending. An electrolyte technique is employed that enables the attainment of relatively uniform field strength across the light penetration depth. Results obtained by this experimental approach applied to Ge and GaAs are discussed. At the direct edge in these materials an interference between light and heavy hole contributions to E₀ is observed. Both one electron and exciton theories are shown to have enough flexibility to fit the direct edge lineshapes; however, neither theory yields completely consistent parameters. The E₁, E₁+ Δ₁ lineshapes are shown to fit a two-dimensional critical point theory. Modulations of highly doped n type Ge and GaAs into accumulation produce lineshapes dissimilar to the usual Franz-Keldysh and can be explained by band-filling effects.     

Electronic structure of p-type transparent conducting oxide CuAlO2

Copper-based delafossite oxides are excellent candidates for the p-type transparent conducting oxide (TCO), which is essential in realizing transparent semiconductor applications. Using angle-resolved photoemission spectroscopy (ARPES), we report the low-energy electronic structure of CuAlO₂. We found that the band structure near the valence band top is characterized by hole bands with their maxima along the Brillouin zone boundary. Furthermore, the effective masses along the Γ–M and Γ–K directions were found to be (0.6 ± 0.1) m₀ and (0.9 ± 0.1) m₀, respectively, which impose an important benchmark against the existing band calculations.     

Exchange-correlation energy and the phase seperation of the electron- hole liquid in stressed semiconductors

Corrections to the exchange-correlation energy (E_xc) used by Kirczenow and Singwi to predict the phase seperation of the electron-hole liquid in &lt;111&#62;-stressed Ge are examined. Andryushin, Gel'fond and Silin (AGS) claimed that the corrections destroy this phase seperation. Combescot, Singwi and Vignale have claimed the opposite. The claims of AGS are shown to be unfounded. They stem from an inaccurate hole kinetic energy approximation. Kulakovskii and Kukushkin's finding that the corrections oppose the phase separation in Si conflicts with theory. Possible sources of the discrepancy are discussed. The effect of valence band structure on E_XC is considered.     

应变Ge/Si1-xGex 价带色散模型

基于k·p微扰理论, 通过引入应变哈密顿量作为微扰, 建立了双轴应变Ge/Si_1-xGe_x价带色散关系模型. 模型适于任意晶向弛豫Si_1-xGe_x虚衬底上的应变Ge价带结构, 通过该模型可获得任意k方向应变Ge的价带结构和空穴有效质量. 模型的Matlab模拟结果显示, 应变Ge/Si_1-xGe_x价带带边空穴有效质量随Ge组分的增加而减小, 其各向异性比弛豫Ge更加显著. 本文研究成果对Si基应变Ge MOS器件及集成电路的沟道应力与晶向的设计有参考价值.     

Wavenumbers,line strengths,and assignments in the Doppler-limited spectrum of formaldehyde from 2700 to 3000 cm−1

The spectrum of H₂CO from 2700 to 3000 cm^?1 has been examined at Doppler-limited resolution using a tunable difference frequency laser spectrometer at Lincoln Laboratory. The wavenumbers and strengths of 4350 absorptions have been determined with an accuracy of 0.001 cm^?1 and 5%, respectively. These data have been incorporated into the analysis of lower-resolution data from Florida State University to assign 72% of the observed absorptions to one of seven bands: ν₃ +ν₄ (a C-type band at 2655 cm^?1), ν₃ + ν₆ (a B-type band at 2719.156 cm^?1), ν₁ (an A-type band at 2782.457 cm^?1), ν₅ (a B-type band at 2843.326 cm^?1), ν₂ + ν₄ (a C-type band at 2905 cm^?1), 2ν₃ (an A-type band at 2999.5 cm^?1) and ν₂ + ν₆ (a B-type band at 3000.066 cm^?1). The band ν₃ + ν₄ has been observed for the first time, and the band center for 2ν₃ has been corrected from a value of 2972 cm^?1 to the value listed above. The effects of strong Fermi and Coriolis resonances on the spectra are discussed.     

The gallium-site donors germanium and silicon in gallium phosphide

The node in the Bloch part of the electron wave function expected for a Ga-site donor in GaP removes the usual valley-orbit splitting and associated chemical shift. However, the T₂ ground state can still show a small spin-valley splitting into Γ₈ and Γ₇ states, as previously verified for the Sn donor. We find that the optical properties of the Ge and Si donors deviate appreciably from this “normal” behaviour. The Ge donor is anomalously deep, E_D ～ 202 meV, yet binds an exciton by ～63 meV consistent with the Haynes rule for neutral donors in GaP. We find that this exciton possesses the large oscillator strength, f～3.5 × 10^-3, Zeeman and piezo-optical splittings characteristic of a Γ₆, 1s(A₁) ground state, like a P rather than Ga-site donor. However, f and the exciton localization energy are consistent with expectation for E_D ～ 200 meV, as measured from the lowest set of X conduction band minima, if we assume a symmetric A₁-like wave function. A possible explanation for this unexpected result is advanced. The much shallower Si donor, E_D～82 meV, binds an exciton by only ～ 14 meV, also consistent with the Haynes rule. By contrast, we find this Ga-site donor to be normal except that our Zeeman and piezo-optical results indicate an inverted spin-valley splitting, about 25% of that for the still shallower Sn donor. We also discuss the numerous low-lying excited states, some anomalous phonon replicas in the Ge and Si donor bound exciton spectra and the magneto-optical properties of a sharp line near 2.24 eV, attributed to the decay of excitons bound to (S)_p-(Ge)_p donor-acceptor associates.     

First principles study on electronic structure of β-Ga2O3

We have studied the electronic structure of β-Ga₂O₃ using the first principles full-potential linearized augmented plane wave method. It is found that β-Ga₂O₃ has an indirect band gap with a conduction band minimum (CBM) at Γ point and a valence band maximum on the E line. The anisotropic optical properties are explained by the selection rule of the band-to-band transitions. On the other hand, the shape of the CBM is almost isotropic and, therefore, the observed electronic anisotropy in the n-type semiconducting state should not be attributed to the properties of a perfect lattice. The Burstein-Moss shift is discussed using the effect of several allowed transitions between the levels of the valence band and the CBM.     

Electronic structure and Fermi surface of new K intercalated iron selenide superconductor KxFe2Se2

Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states, and the Fermi surface topology for a very recently synthesized ThCr₂Si₂-type potassium intercalated iron selenide superconductor K_xFe₂Se₂. We found that the electronic state of the stoichiometric KFe₂Se₂ is far from that of the isostructural iron pnictide superconductors. Thus the main factor responsible for experimentally observed superconductivity for this material is the deficiency of potassium, i.e. the hole doping effect. On the other hand, based on the results obtained, we conclude that the tuning of the electronic system of the new K_xFe₂Se₂ superconductor in the presence of K vacancies is achieved by joint effect owing to structural relaxations and hole doping, where the structural factor is responsible for the modification of the band topology, whereas the doping level determines their filling.     

The voigt-type magneto-kerr effect in cubic semiconductors having ellipsoidal constant energy surfaces

A plane-wave analysis is given for the Voigt orientation of an applied static magnetic field ?B in cubic semiconductors having ellipsoidal constant energy surfaces. The effect is shown to be highly anisotropic with respect to the orientation of ?B (magneto-anisotropy) as well as to the initial polarization direction of the incident wave with respect to ?B (polarization anisotropy). The character and extent of the magneto-anisotropy depends not only on the location of the energy extrema, but on the anisotropy of the energy surfaces and on the energy dependence and anisotropy of the scattering processes.Calculations are given for the cases of propagation along 〈100〉 and 〈110〉 crystallographic directions in n-type germanium. High-field effects and infrared (IR) behavior are considered; however, the low-field quadratic range for microwaves in high-loss material is emphasized. A useful approximation for the high-loss case is given. Particular attention is given to the potential diagnostic applications of the effect.Room-temperature measurements of the Voigt-type Kerr effect for the TE₁₁ circular-waveguide mode at 35 GHz in n-type Ge are presented and compared with plane-wave calculations for propagation along 〈100〉 and 〈110〉 directions. Good quantitative agreement is obtained when the plane-wave calculations are reduced by the same mode-reduction factor as is applicable for the Faraday orientation.     

Electrical characterization studies of p-type Ge,Ge1−ySny,and Si0.09Ge0.882Sn0.028 grown on n-Si substrates

The electrical properties of p-type Ge, Ge_1−ySn_y, and Si_0.09Ge_0.882Sn_0.028 samples grown on n-type Si substrates using ultra-high vacuum chemical vapor deposition have been investigated as a function of temperature. Degenerate parallel conducting layers were found in all Ge/Si, Ge_1−ySn_y/Si, and Si_0.09Ge_0.882Sn_0.028/Si samples, which are believed to be associated with dislocation defects at the interface produced by the lattice mismatch between the two materials. These degenerate conducting layers affect the electrical properties of all the thin epitaxial films. Additionally, temperature dependent Hall-effect measurements show that these materials exhibit a conductivity type change from p to n at around 370–435 K. The mobilities of these samples are generally lower than that of bulk Ge due to carrier scattering near the interface between the epitaxial layer and the Si substrate and also due to alloy scattering. Detailed behavior of temperature-dependent conductivity of these samples is also discussed.     

Influence of magnetic field on exciton luminescence

The magnetic field dependence of the exciton emission intensity I_ex(H) has been investigated in Ge crystals stressed along the direction near 〈100〉. In the low field limit the magnetic field correction has been evaluated to the wave functions of the ground and some excited states of an isotropic exciton. The calculated dependence I_ex(H) in the case of Ge is in a good agreement with the experimental one at H ? 0.5 T.     

Transport properties of Mg2 X 0.4Sn0.6 solid solutions (X = Si, Ge) with p-type conductivity

The transport properties of Mg₂ X _0.4Sn_0.6 (X = Si, Ge) solid solutions are investigated. It is shown that these materials can be rendered p-type with a hole concentration of up to 4 × 10¹⁹ cm^?3. The Hall coefficient, thermopower, and electrical conductivity are measured over a wide temperature range. The mobility of holes in these solid solutions is less than that of electrons by a factor of 2 for Mg₂Si_0.4Sn_0.6 and by a factor of 1.5 for Mg₂Ge_0.4Sn_0.6. Solid solutions in the Mg₂Ge-Mg₂Sn system appear more promising for thermoelectric applications.     

Selective pair luminescence in semiconductors

A novel, highly sensitive spectroscopic technique for the investigation of excited impurity states in semiconductors is demonstrated for Li- compensated n-type ZnSe and for p-type ZnTe:P. Donor/acceptor pairs with one partner in an excited state are pumped selectively to assure optimal radiative re-emission after fast de-excitation of the electron or hole, respectively. Luminescence is confined to a sharp line riding on the high energy shoulder of the pair band.     

Optical transitions in Ge nanocrystals formed by high-pressure annealing of Ge ion implanted SiO2 films

Optical transitions in Ge nanocrystals formed by high-pressure annealing of the Ge⁺ ion implanted SiO₂ films have been studied by Raman and photoluminescence spectroscopy. It has been found that the E₁,E₁+Δ₁ Raman resonance shift observed from the unstrained and hydrostatically compressed nanocrystals corresponds to the quantization of the electron-hole state spectrum of the Ge band. It has also been established that the appearance of a green photoluminescence band centered at 420-520 nm correlates with the formation of strained nanocrystals. Comparisons of the PL data with HRTEM results have been made, which suggest that the green PL arises from strained Ge nanocrystals of a radius of less than 5 nm. The direct electron-hole recombination at Γ is discussed as a possible origin of the observed photoluminescence band.