Some comments on the electronic properties of the surface space charge layer of copper phthalocyanine thin films

A simple analysis, using a theory of the surface space charge layer of semiconductors, of the published values of the work function φ and surface ionization energy Φ_s of copper phthalocyanine (CuPc) thin films was performed. Using a well known position of the Fermi level E_F within the band gap E_g the values of its absolute band bending eV_s and surface electron affinity X_s were determined. A small negative value of the absolute band bending eV_s = −0.17 ∓ 0.15 eV has been interpreted by the existence of the filled electronic surface states localized in the band gap below the Fermi level E_F. Such states were predicted theoretically for thin films and the crystalline surface of CuPc, and attributed to surface lattice defects of a high concentration.     

On the fermi velocity and static conductivity of epitaxial graphene

The models of the energy density of states of a metallic or semiconductor substrate, which does not further lead to divergences, have been proposed to calculate the characteristics of epitaxial graphene. The Fermi velocity of epitaxial graphene formed on a metal has been shown to be greater than that in free-standing graphene irrespective of the position of the Fermi level. On the contrary, the Fermi velocity of graphene formed on a semiconductor is lower so that the lower is the Fermi velocity, the closer is the Fermi level to the center of the band gap of the semiconductor. The zero-temperature static conductivity σ of epitaxial graphene has been calculated according to the Kubo-Greenwood formula. The quantity σ_m of undoped graphene on metal has been shown to decrease with an increase in the deviation of the Dirac point ?_D (which coincides with the Fermi level of the system) from the center of the conduction band of the substrate. In the case of the semiconductor substrate, the static conductivity σ_sc turns out to be nonzero and amounts to σ_sc = 2e ²/π?-only under the condition ?_F =?′_D, where ?′_D is the Dirac-point energy renormalized by the interaction with the substrate.     

Electronic structure and anomalous photoemission line-shape of quasi-2D oxide η-Mo4O11

The η-Mo₄O₁₁ compound is a layered two-dimensional (2D) metallic system whose reduced dimensionality originates non-linear properties as charge density wave (CDW) instabilities. We report on synchrotron radiation angle resolved photoemission spectroscopy (ARPES) measurements in order to obtain a detailed picture of the electronic structure of this material. The symmetry of the states near the Fermi level (E_F) has been discussed in relation to the photoemission symmetry selections rules. Our results are in excellent agreement with previous tight-binding calculations and support the hidden nesting concept proposed to explain the CDW instabilities exhibited by this family of compounds. In addition, a very peculiar photoemission line-shape has been found with the presence of localized non-dispersive states. Some possible explanations are discussed.     

DC and AC conductivities of (As2S3)100−x(AsSe0.5Te0.5I)x chalcogenide glasses

The DC and AC conductivities of samples from the system (As₂S₃)_100−x(AsSe_0.5Te_0.5I)_x, where x=0, 5, 10, 15, 20, 25, 30, 35, 50, 70 and 90 mol%, were measured as a function of temperature. Besides, the AC conductivities of the samples with x=10 and 30 were measured as a function of frequency from room temperature to the glass transition temperature. The DC conductivity dependence on temperature is of the Arrhenius type, whereas the value of the pre-exponential factor suggests the electrical conduction by localized states in the band tails and by localized states near the Fermi level. The small values of the conduction activation energy (10⁻²-10⁻¹ eV) obtained at higher frequencies suggest that the conduction in these materials is due to hopping of charge carriers between close defect states near the Fermi level.     

Electronic properties of the NiO(100) surface after thermal cleaning in ultrahigh vacuum

Photoemission yield spectroscopy (PYS) together with Auger electron spectroscopy (AES) have been used in an investigation of the electronic properties of the NiO(100) surface, thermally cleaned in ultrahigh vacuum (UHV). The work function and ionization energy were determined. The origin of the filled electronic states band localized below the Fermi level, E_F, is briefly discussed.     

Optical and electrical properties of amorphous arsenic

Amorphous arsenic prepared by plasma decomposition of arsine has been characterized using field-effect conductance, thermopower, optical absorption, and photoconductivity measurements. It is found that the Fermi level is located in a density of states ～ 10¹⁷ cm^?3 eV^?1 approximately in the center of the forbidden gap, that conduction occurs via electrons in extended states in the conduction band, and that the optical and photoelectrical properties are very similar to those of bulk a-As. It is concluded that a model involving a negative correlation energy for localized states is inappropriate for this material.     

Supersymmetric approach to heavy-fermion systems

We present a new supersymmetric approach to the Kondo lattice model in order to describe simultaneously the quasiparticle excitations and the low-energy magnetic fluctuations in heavy-Fermion systems. This approach mixes the fermionic and the bosonic representation of the spin following the standard rules of superalgebra. Our results show the formation of a bosonic band within the hybridization gap reflecting the spin collective modes. The density of states at the Fermi level is strongly renormalized while the Fermi surface sum rule includes n _c + 1 states. The dynamical susceptibility is made of a Fermi liquid superimposed on a localized magnetism contribution.     

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.     

Comparative photoemission study of the electronic properties of L-CVD SnO2 thin films

In this work we present the results of comparative XPS and PYS studies of electronic properties of the space charge layer of the L-CVD SnO₂ thin films after air exposure and subsequent UHV annealing at 400 °C, with a special emphasis on the interface Fermi level position.From the centre of gravity of binding energy of the main XPS Sn 3d_5/2 line the interface Fermi level position E_F − E_v in the band gap has been determined. It was in a good correlation with the value estimated from the offset of valence band region of the XPS spectrum, as well as from the photoemission yield spectroscopy (PYS) measurements. Moreover, from the valence band region of the XPS spectrum and PYS spectrum two different types of filled electronic band gap states of the L-CVD SnO₂ thin films have been derived, located at 6 and 3 eV with respect to the Fermi level.     

Photoemission study of UFe2 and UPt3 using synchrotron radiation

The U 5f density of states in UPt₃ and UFe₂ has been determined experimentally using synchrotron radiation. Cross section variations were exploited to separate the valence band contributions. By means of difference spectra, the variations in the U 5f density at the Fermi level have been measured.     

First-principles study of photoconductivity in BaTiO3 with oxygen vacancies

The photoconductivity of BaTiO_2.5 with oxygen vacancy has been studied by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The ground-state structure of BaTiO_2.5 is obtained by minimization of the total energy. The partial densities of states show that the occupied states at the bottom of the conduction band have primarily Ti d orbital character. The photoconductivity shows that two novel features, in the low energy side, can be attributed to the intraband transition of free electronic carriers in the vicinity of the Fermi level and the interband transition of the Ti 3d(yz) related band states, to the Ti 3d(xy,xz) related band states, respectively. In addition, it is also found that the anisotropy of photoconductivity is enhanced because of the introduction of oxygen vacancy. The system can show the conductive behavior of electronic carriers, which is qualitatively in agreement with a recent experimental finding.     

电致发光加速层二氧化硅的电子高场迁移率

根据非晶态半导体的能带理论，讨论了分层优化薄膜电致发光方案中非晶二氧化硅加速层中的电子在高电场中的输运行为.研究结果表明：在高电场下，由于电场的存在降低了陷阱之间的平均势垒高度.在费密能级附近处的杂质及缺陷定域态和导带尾定域态中，电子的输运主要表现为电场增强的热辅助式跳跃传导；而在导带扩展态中，电子的输运仍像晶态半导体那样表现为共有化运动.此外，以实验数据为基础，计算出了非晶二氧化硅中电子的迁移率、最小金属电导率、导带迁移率边界状态密度及费密能级处的状态密度. 关键词：     

Energy of metal states in intercalated graphite

X-ray photoemission and electron energy loss spectroscopy of carbon and potassium core levels are used to measure the energy distribution of potassium 4s states in KC₈. Contrary to many earlier theoretical calculations these states form a completely empty band with a minimum energy 2.2 eV above the Fermi level in good agreement with the most recent ab initio KKR calculations. Evidence for hybridized states near the Fermi level is presented.     

Effect of random doping on the electronic spectrum in trans-polyacetylene

Random dopants in trans (CH)_x introduce a broad band of gap states which merges with the conduction and valence band edges at a doping concentration n_c of a few percent. This overlap of band and gap states leads to an onset of Pauli susceptibility, since the density of states at the Fermi energy E_F is nonzero for n>n_c. However, E_F lies in a region of localized states until n is considerably greater than n_c and the system remains a semiconductor.     

Electrical conduction mechanism in amorphous Se80In20−xPbx films

DC conductivity measurements on thin films of a-Se₈₀In_20−xPb_x (where x=0, 2, 6 and 10) are reported in the temperature range 200–400 K. The density of states near the Fermi level is calculated using the DC conductivity (Mott parameters). The conduction in the low-temperature region is found to be due to variable range hopping while that in the high-temperature region is due to thermally assisted tunneling of the carriers in the localized states near the band edge.     

Investigation of impurity levels in thin polycrystalline SmS films

Data obtained in the study of the behavior with temperature of the electrical resistance of thin polycrystalline SmS films (thickness ～0.5–0.8 μm) performed in the temperature region 4.2–440 K have been used to correct the band structure model of this material. It has been shown that the main impurity levels in thin polycrystalline SmS films are levels corresponding to localized states close to the conduction band bottom, as well as the impurity donor levels E _i which belong to Sm ions filling vacancies in the S sublattice. The tail of localized states has been found to extend up to the energy of impurity donor levels.     

Insulator-superconductor-metal transitions induced by spin fluctuations in the paramagnetic phase of doped insulators

AbstractThe band structure of cuprates as a doped 2D insulator is modeled assuming that the excess charge carriers are associated with the corresponding substitution atoms, and the phase diagram of the paramagnetic states as a function of the degree x of doping at zero temperature is studied. The Hamiltonian contains electronic correlations on impurity orbitals and hybridization between them and the initial band states of the insulator. It is shown that the change in the electronic structure of a doped compound includes the formation of impurity bands of distributed and localized electronic states in the initial insulator gap. It is established that in the case of one excess electron per substitution atom the spin fluctuations (1) give rise to an insulator state of the doped compound for x < x _thr, 1, (2) lead to a superconducting state for x _thr, 1 < x < x _thr, 2, and (3) decay as x > x _thr, 2 increases further, and the doped compound transforms into a paramagnetic state of a “poor” metal with a high density of localized electronic states at the Fermi level.     

Theoretical study of p-d hybridization in Co perovskite

The real-space recursion method and unrestricted Hartree-Fock approximation have been applied to calculate the density of states of various Co perovskite, CeCoO₃, SrCoO₃ and Sr_1−xCe_xCoO₃. We have studied the magnetically ordered states of these Co perovskites in an enlarged double cell, and find its various magnetic structures due to the occupancy of 3d band and its interaction with neighboring Co ions. In this study, we have studied the p-d hybridization of the three Co perovskites, we find t_2g electrons are localized and the flat e_g band is responsible for the itinerant behavior, and although the rare earth elements itself contribute little to the DOS at the Fermi energy, the DOS at Fermi energy and the magnetic moment changed consequently because of different valence of Co ions in these compounds and p-d hybridization effect is very important.     

Electronic structure and magnetism of FeGe2

The electronic band structure of FeGe₂ has been calculated using the self-consistent full potential non-orthogonal local orbital minimum basis scheme based on the density functional theory. In the band structure of FeSn₂, Fe 3d and Sn 5p states play important roles near the Fermi level. Our calculations show that large enhancement of the static susceptibility over its non-interacting value is found due to a peak in the density of states at the Fermi level.     

Electronic structure of ErH2

A band structure study reveals that in contrast to the pure rare earth metal, the Fermi level of the dihydride falls near the bottom of the 5d band, in a region of low density of states; consequences on Fermi surface geometry, magnetic properties and resistivity are suggested. Below the metal d states lie two overlapping metal-hydrogen bands, in agreement with Weaver's photoemission data and Switendick's result on YH₂.