Electronic structure and conduction properties of copolymers of silole based donor-acceptor polymers: effect of multi-neighbour interaction

Using the ab initio band structure results of two novel silole based donor-acceptor polymers PSICF (A)_x and PSICN (B)_x, the electronic structures and conduction properties of their various quasi-one-dimensional superlattices (copolymers) (A_mB_n)_x, belonging to the class of type-II staggered superlattices, have been investigated using negative factor counting method taking into account multi-neighbour interaction. Both PSICF and PSICN consist of a bicyclopentadisilole unit bridged by an electron-accepting group Y (Y=CCF₂ in PSICF and Y=CC(CN)₂ in PSICN). The trends in the electronic structures and conduction properties of these copolymers (A_mB_n)_x as a function of the (i) block sizes m and n; (ii) composition (m/n) and (iii) arrangement of blocks (periodic or aperiodic) in the copolymer chain are discussed. The results obtained are important guidelines for designing copolymers with tailor-made conduction properties.     

FP-LMTO study of structural,electronic and optical properties of wurtzite (CdS)n/(CdSe)n superlattices

In this paper, we have conducted a first-principles study of the structural, electronic and optical properties of (CdS)_n/(CdSe)_n superlattices (where n is numbers of monolayers) in the wurtzite phase (B4), using the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method within the Local Density Approximation (LDA) technique, in order to describe the exchange correlation energy. The calculated electronic properties indicate that all (CdS)_n/(CdSe)_n superlattices configurations, possess a semiconductor behavior with same energy gaps. We have seen more carefully and accurately that the different superlattices configurations have no effect on the electronic properties; in particular, we did not observe any dependence between the band gap behavior and the used layers.     

Amorphous semiconductor superlattices

The structural and electronic properties of a new class of superlattices consisting of layers of a-Si:H 8–1200 thick interleaved with a-Ge:H, a-Si_1?xC_x:H or a-SiN_x:H are reviewed.     

Optical and electronic properties of (GaAs)n / (InAs)n(001) superlattices: LMTO-ASA approach

The optical and electronic properties of (GaAs)_n/(InAs)_n superlattices are calculated by means of LMTO-ASA method. The too small band gap problem of bulk material and superlattices is corrected by adding to the effective potentials an additional external potential that is sharply peaked at the atomic sites. The results show that the optical properties of GaAs/InAs(001) superlattices are about average of that of two bulks of GaAs and InAs.     

First principles calculation of the opto-electronic properties of (110) growth axis SiGe superlattices

Using two versions of the first principles full potential linear muffin-tin orbitals method (FPLMTO) which enable an accurate treatment of the interstitial regions, the electronic and optical properties of (110) growth axis Si/SiGe superlattices are investigated. A comparative study with (001) growth axis superlattices is made. In particular, it is found that the bottom of the conduction band (CB) is closer to Γ$\Gamma$ in the (110) system but the optical activity is not enhanced. Furthermore, the absorption spectra of the superlattices are calculated and are found to be quite different from those of bulk Si and Ge but fairly close to their average.     

Enlarged wells as probes to study superlattices

Within GaAs/Ga_1?xAl_x As MBE grown superlattices (SL), a few GaAs wells have been purposely enlarged. Calculations show that enlarged wells introduce localized states in the SL band gap: the distance between such a localized state and the bottom of the SL conduction band (or the top of the SL valence band) depends on the SL period and the enlarged well size. Luminescence and photoluminescence excitation results obtained on samples with different periods and enlarged well sizes are in good agreement with calculations.Once characterized, enlarged wells serve as probes in the study of SL optical and electrical properties. As examples, they were used to observe one monolayer size fluctuations and vertical transport by luminescence in GaAs/Ga_1?xAl_xAs superlattices.     

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.     

Magnetism in Fe/V superlattices and alloys

The first principles discrete variational X_α method was used to calculate the electronic structures, magnetic moments and the conduction electron contact spin densites at a central V site in a number of 15 atom clusters representing [110]-interfaces in Fe/V superlattices and alloys. It was found that interactions between the spin-up and spin-down 3d electrons behave differently as the number of Fe atoms, P, in the first coordination shell of a central V atom changes. The 3d magnetic moments at the V sites were found to vary strongly with P, and their variation with respect to changes in the number of Fe atoms in the second shell, Q, was found to depend on P. The sign of 4s and 4p moments was found to change from positive to negative as the average 3d magnetic moment per atom at the first shell sites goes from negative to positive. The conduction electron contact spin densities follow the pattern of the 4s moment as P varies. The results of previously calculated Fe-centered and the present V-centered clusters are combined to study the average magnetic moment in iron-vanadium superlattices and alloys.     

Enhancement of dielectric and ferroelectric properties in ferroelectric superlattices

I studied theoretically the enhancement of remanent polarization and dielectric permittivity of interfacial-coupled ferroelectric superlattices based on the Landau–Ginzburg theory. Our model adopts the Landau–Khalatnikov equation to describe hysteresis behavior and takes the time-dependent space-charge-limited conductivity into account to investigate the ferroelectric and dielectric properties of ferroelectric superlattices. The results are in good agreement with recent experimental observations on the enhancement of remanent polarization and permittivity of BaTiO₃/SrTiO₃ superlattices and heterolayered Pb(Zr,Ti)O₃ thin films.     

Electronic properties of InAs/GaAs nanowire superlattices

The electronic properties of strained InAs/GaAs nanowire superlattices are computed using a semi-empirical sp³d⁵s^* tight-binding model, taking strains, piezoelectric fields and image charge effects into account. Strain relaxation appears to be efficient in nanowire heterostructures, but is highly inhomogeneous in thin InAs layers. It digs a well in the conduction band that traps the electrons at the surface of the nanowires. This likely decreases the oscillator strength and might ease the capture of the electrons by nearby surface defects.     

Semimetallic electrical transport in PbTe-SnTe superlattices on KCl substrate

The electrical resistivity and Hall coefficient (R_H) in PbTe-SnTe superlattices on KCl are measured between 4.2 and 300 K. Magnetic field dependence of R_H shows a sign inversion of R_H for a specimen of PbTe-SnTe with 100-50 A at 5 K. This is due to coexistence of electrons and holes. PbTe-SnTe superlattices are of type II, where the valence band edge of SnTe is higher than the conduction band edge of PbTe. From the magnetic field dependence of R_H, the electron and hole concentrations are calculated and the band-offset between PbTe and SnTe is estimated. The possibility of the structural phase transition of these superlattices is also discussed.     

IV–VI compound compositional and doping superlattices

Structural, electronic, optical and magnetooptical investigations on compositional superlattices (mainly PbTe/PbSnTe, PbTe/PbEuSeTe) are summarized. Recent results on transport and magnetooptical effects in PbTe doping superlattices are presented and examples for an excellent photoconductivity response of these structures in the 5μm region are given.     

Period dependence of coherent oscillations in manganite superlattices

In three-component superlattices of [(NdMnO3)_n/(SrMnO3)_n/(LaMnO3)_n]_m consisting of nonferroelectric and antiferromagnetic layers, the generation of coherent phonons in the system is investigated by the relaxation process of the superlattice using a pump–probe technique. The coherent phonons are related to MnO₆ octahedra in the layers. While the frequency of the phonons is 49 GHz without regard to the period of each layer, the amplitude of the phonons is influenced by the period of the superlattices. The superlattices have the maximum amplitude of the acoustic phonons at a period of (5, 12) together with strong emergent interfacial effects such as ferromagnetism and ferroelectricity, which are not present in bulk materials. This implies a possible correlation of the lattice structure with interface-induced properties.     

Optical absorption of In1−xGaxAsGaSb1−yAsy superlattices

The formation of subbands in In_1?xGa_xAsGaSb_1?yAs_y superlattices has resulted in entirely different absorption characteristics from those of the host semiconductors. The measured absorption edges agree with the calculated energy gaps of the superlattices of various configurations, establishing that the conduction bandedge of InAs lies approximately 0.15eV below the valence bandedge of GaSb.     

Electronic structure of (BP)n/(BAs)n (0 0 1) superlattices

An accurate ab initio full potential linear muffin-tin orbital method has been used to investigate the structural, electronic and optical properties of BP, BAs and their (BP)_n/(BAs)_n superlattices (SLs). The exchange-correlation potential is treated with the local density approximation of Perdew and Wang (LDA-PW). The calculated structural properties of BP and BAs compounds are in good agreement with available experimental and theoretical data. It is found that BP, BAs and their alloys exhibit an indirect fundamental band gap. The fundamental band gap decreases with increasing the number of monolayer n. The optical properties show that the static dielectric constant significantly decreases in superlattices compared to their binary compounds.     

Cyclotron masses in InGaAs/GaAs superlattices and InGaAs/AlAs superlattices

Cyclotron resonance (CR) measurements have been carried out to evaluate the effective mass of electron in (InGaAs)_n/(GaAs)_nsuperlattices (SLs) and (InGaAs)_n/(AlAs)_nSLs. To clarify the dependence of cyclotron mass on the monolayer numbern , we measured CR signals using pulsed high-magnetic fields up to 150 T and a far-infrared laser. We found clear cyclotron resonances in the transmission of 10.6 μ m at 75 T at room temperature in (InGaAs)_n/(GaAs)_nSLs and little dependence on the monolayer number n in the SLs. However, for (InGaAs)_n/(AlAs)_nSLs, a large dependence of cyclotron mass on the monolayer number n was observed. We consider that these dependencies are related to the difference between the barrier height in the SLs and the influence of nonparabolicity on the conduction subbands in the SLs.     

Ellipsometry studies of Si/Ge superlattices with embedded Ge dots

In this paper, we present an analysis for treating the spectroscopic ellipsometry response of Si/Ge superlattices (SLs) with embedded Ge dots. Spectroscopic ellipsometry (SE) measurement at room temperature was used to investigate optical and electronic properties of Si/Ge SLs which were grown on silicon (Si) wafers having 〈111〉 crystallographic orientation. The results of the SE analysis between 200 nm and 1000 nm indicate that the SL system can effectively be described using an interdiffusion/intermixing model by assuming multicrystalline Si and Si_1?x Ge _x intermixing layers. The electronic transitions deduced from the analysis reveal Si-, Ge- and alloying-related critical energy points.     

FTIR-spectroscopy of (GaAS)n/(AlAs)m superlattices

The optical properties of (GaAs)_n/(AlAs)_m superlattices in the infra-red spectral region have been studied. The confinement of optical phonons has been observed in both GaAs and AlAs layers of superlattices under investigation. The superlattice modes caused by the coupling between LO phonons and collective intersubband excitations have been found in doped superlattices. Macroscopic and microscopic calculations have been used for the analysis of experimental results. Good agreement with experiment has been obtained.     

Phonon-plasmon interaction in tunneling GaAs/AlAs superlattices

The phonon-plasmon interaction in tunneling GaAs _n /AlAs _m superlattices (m=5and 6≥n≥0.6 monolayers) was studied by Raman scattering spectroscopy. The interaction of optical phonons localized in GaAs and AlAs layers with quasi-three-dimensional plasmons strengthens as the thickness of GaAs quantum wells decreases and the electronic states in the superlattices become delocalized due to tunneling. It is assumed that the plasmons also interact with the TO-like phonon modes localized in quantum islands or in thin ruffled layers.     

Band mixing effect in semiconductor superlattices

The band mixing effect on the electronic and optical properties of semiconductor superlattices is studied within the framework of the empirical tight-binding model. It is found that the superlattice periodic potentials mix the bulk heavy hole, light hole and spin-orbit-split bands in the valence band states. As a consequence, the optical matrix elements associated with various valence-to-conduction subband transitions are very sensitive to the variation of the wavevector in directions parallel to the interface ( _t). We find that band mixing in conjunction with the exciton effect can account for the Δn≠0 forbidden transitions observed in several recent experiments.