Existence of localized electronic states at interfaces

A simple self-consistent atomic model is used to show that both true localized interface states as well as interface resonances can occur at the junction between a metal and a non-metal. These results resolve a controversy of long standing over whether or not true localized states (Bardeen states) can exist when one of the electrodes is a metal. Two distinct physical situations are considered for the metal-non-metal interface showing that these interface states may or may not exist depending upon the band gap of the non-metal and the coupling strength across the interface. In addition, results are presented for the case when both electrodes are non-metals (heterojunctions).     

Interface effects on the quantum well states of Pb thin films

Using scanning tunneling spectroscopy, we have studied the interface effect on quantum well states of Pb thin films grown on various metal-terminated (Pb, Ag, and Au) n-type Si(111) surfaces and on two different p-type Si(111) surfaces. The dispersion relation E(k) of the electrons of the Pb film and the phase shift at the substrate interface were determined by applying the quantization rule to the measured energy positions of the quantum well states. Characteristic features in the phase shift versus energy curves were identified and were correlated to the directional conduction band of the silicon substrate and to the Schottky barrier formed between the metal film and the semiconductor. A model involving the band structure of the substrate, the Schottky barrier, and the effective thickness of the interface was introduced to qualitatively but comprehensively explain all the observed features of the phase shift at the substrate interface. Our physical understanding of the phase shift is critically important for using interface modification to control the quantum well states.     

Investigation of optical properties of Tamm states in higher bands of multilayer stacks including right and left handed materials

We study the electromagnetic surface wave localizing, the so-called surface Tamm states, at an interface separating a left-handed metamaterial (LHM) and a semi-infinite one-dimensional photonic crystal made of alternative left-handed metamaterial and right-handed materials. We show that the existence of metamaterial causes the Tamm states with backward energy flow and allows flexible control of dispersion properties of the surface modes. We study the effect of the physical parameters of the photonic crystal on the dispersion properties and the group velocity of the Tamm states. We also study dispersion properties of the Tamm states in higher order photonic band gaps of the photonic crystal and compare our results with the case when the LHM medium is replaced by a right-handed material (RHM).     

类石墨烯复杂晶胞光子晶体中的确定性界面态

拓扑绝缘体是当前凝聚态物理领域研究的热点问题.利用石墨烯材料的特殊能带特性来实现拓扑输运特性在设计下一代电子和能谷电子器件方面具有较广泛的应用前景.基于光子与电子的类比,利用光子拓扑材料实现了确定性界面态;构建了具有C_(6v)。对称性的类似石墨烯结构的的光子晶体复杂晶格;通过多种方式降低晶格对称性来获得具有C_(3v),C_3,C_(2v)和C_2对称的晶体,从而打破能谷简并实现全光子带隙结构;将体拓扑性质不同的两种光子晶体摆放在一起,在此具有反转体能带性质的界面上,实现了具有单向传输特性的拓扑确定性界面态的传输.利用光子晶体结构的容易加工性,可以简便地调控拓扑界面态控制光的传播,可为未来光拓扑绝缘体的研究提供良好的平台.     

Scattering of surface states at step edges in nanostripe arrays

Surface states of noble metal surfaces split into Ag-like and Cu-like subbands in stepped Ag/Cu nanostripe arrays. The latter self-assemble by depositing Ag on vicinal Cu(111). Ag-like states scatter at nude step edges in Ag stripes, leading to umklapp bands, quantum size effects, and peak broadening. By contrast, Ag stripe boundaries become transparent to Cu-like states, which display band dispersion as in flat Cu(111). We find a linear relationship between the quantum size shift and peak broadening that applies in a variety of stepped systems, revealing the complex nature of step barrier potentials.     

二维声子晶体中Zak相位诱导的界面态

界面态具有巨大的实际应用价值,因此寻找界面态是一个既有科学意义也有应用前景的课题.在本文中,我们通过把二维正方晶格声子晶体的结构单元进行倾斜,构造出具有线性狄拉克色散的斜方晶格体系.狄拉克色散引起体能带Zak相位的π跃变,使得位于狄拉克锥投影能带两边的带隙具有不同符号的表面阻抗,从而导致由正方晶体体系与由其“倾斜”的斜方晶格体系构成的界面处存在确定性的界面态.     

Midgap interface states at epitaxial Al/AlAs(001) heterojunctions

Using ab initio pseudopotential calculations, we have investigated the nature of the electronic states with energies within the semiconductor band gap in abrupt, defect-free As-terminated Al/AlAs(001) contacts. Resonant interface states, not accounted for by commonly accepted models, occur at the J-point of the interface Brillouin zone near the Fermi energy in the semiconductor midgap region. They correspond to intermetallic bonds between Al atoms of the semiconductor and those of the metal. The new interface states derive from an interaction between localized states of the Al(001) surface and AlAs conduction band states, mediated by localized states of the non-reconstructed As-terminated AlAs(001) surface.     

Electronic States and Schottky Barrier Height at Metal/MgO(100) Interfaces

Using an ab initio total energy approach, we study the electronic structure of metal/MgO(100) interfaces. By considering simple and transition metals, different adsorption sites and different interface separations, we analyze the influence of the character of metal and of the detailed interfacial atomic structure. We calculate the interface density of states, electron transfer, electric dipole, and the Schottky barrier height. We characterize three types of electronic states: states due to chemical bonding which appear at well defined energies, conventional metal-induced gap states associated to a smooth density of states in the MgO gap region, and metal band distortions due to polarization by the electrostatic field of the ionic substrate. We point out that, with respect to the extended Schottky limit, the interface formation yields an electric dipole mainly determined by the substrate characteristics. Indeed, the metal-dependent contributions (interfacial states and electron transfer) remain small with respect to the metal polarization induced by the substrate electrostatic field.     

Dispersion and localization of electronic states at a ferrocene/Cu(111) interface

Low-temperature scanning tunneling microscopy and spectroscopy combined with first-principles simulations reveal a nondissociative physisorption of ferrocene molecules on a Cu(111) surface, giving rise to ordered molecular layers. At the interface, a 2D-like electronic band is found, which shows an identical dispersion as the Cu(111) Shockley surface-state band. Subsequent deposition of Cu atoms forms charged organometallic compounds that localize interface-state electrons.     

Half-metallicity induced by out-of-plane electric field on phosphorene nanoribbons

Exploring the half-metallic nanostructures with large band gap and high carrier mobility is a crucial solution for developing high-performance spintronic devices. The electric and magnetic properties of monolayer zigzag black-phosphorene nanoribbons (ZBPNRs) with various widths are analyzed by means of the first-principles calculations. Our results show that the magnetic ground state is dependent on the width of the nanoribbons. The ground state of narrow nanoribbons smaller than 8ZBPNRs prefers ferromagnetic order in the same edge but antiferromagnetic order between two opposite edges. In addition, we also calculate the electronic band dispersion, density of states and charge density difference of 8ZBPNRs under the action of out-of-plane electric field. More interesting, the addition of out-of-plane field can modulate antiferromagnetic semiconductor to the half metal by splitting the antiferromagnetic degeneracy. Our results propose a new approach to realize half-metal in phosphorene, which overcomes the drawbacks of graphene/silicene with negligible band gap as well as the transitional metal sulfide (TMS) with low carrier mobility.     

Electron-phonon interaction at the Si(111)-7 x 7 surface

It is shown that electron-phonon interaction provides a natural explanation for the unusual band dispersion of the metallic surface states at the Si(111)-(7 x 7) surface. Angle-resolved photoemission reveals a discontinuity of the adatom band at a binding energy close to the dominant surface phonon mode at h(omega0) = 70 meV. This mode has been assigned to adatom vibrations by molecular dynamics calculations. A calculation of the spectral function for electron-phonon interaction with this well-defined Einstein mode matches the data. Two independent determinations of the electron-phonon coupling parameter from the band dispersion and from the temperature-dependent phonon broadening yield similar values of lambda = 1.09 and lambda = 1.06.     

Quasi-one-dimensional quantized states in an epitaxial Ag film on a one-dimensional surface superstructure

The in-plane energy dispersion of quantized states in an ultrathin Ag film formed on the one-dimensional (1D) surface superstructure Si(111)-(4 x 1)-In shows clear 1D anisotropy instead of the isotropic two-dimensional free-electron-like behavior expected for an isolated metal film. The present photoemission results demonstrate that an atomic layer at the film-substrate interface can regulate the dimensionality of electron motion in quantum films.     

Cr掺杂浓度对AlN半金属性影响的第一性原理研究

本文基于密度泛函理论的第一性原理方法, 在广义梯度近似(GGA)下计算了掺杂过渡金属Cr原子后AlN晶体自旋极化的能带结构、分态密度等性质. 结果表明, 半金属能隙随着掺杂浓度的增大而减小. 文中以掺杂浓度为12.5%的Cr-AlN(2×2×1)为例, 分析了其自旋极化的能带结构、分态密度和磁矩等性质, 发现Cr-3d电子对自旋向下子带导带底的能量位置起决定作用. 随着掺杂浓度的增大, Cr原子间相互作用增强, Cr-3d能带向两边展宽, 导致自旋向下子带导带底的能量位置下降, 从而半金属能隙变窄.     

Cr掺杂浓度对AlN半金属性影响的第一性原理研究

本文基于密度泛函理论的第一性原理方法, 在广义梯度近似(GGA)下计算了掺杂过渡金属Cr原子后AlN晶体自旋极化的能带结构、分态密度等性质. 结果表明, 半金属能隙随着掺杂浓度的增大而减小. 文中以掺杂浓度为12.5%的Cr-AlN(2×2×1)为例, 分析了其自旋极化的能带结构、分态密度和磁矩等性质, 发现Cr-3d电子对自旋向下子带导带底的能量位置起决定作用. 随着掺杂浓度的增大, Cr原子间相互作用增强, Cr-3d能带向两边展宽, 导致自旋向下子带导带底的能量位置下降, 从而半金属能隙变窄.     

Importance of complex band structure and resonant states for tunneling

The paper aims at understanding the tunneling process in epitaxial magnetic tunnel junctions. Firstly, we stress the importance of the complex band structure of the insulator for the tunneling of the metal electrons. For large insulator thicknesses the tunneling current is carried by very few states, i.e., those states in the gap of the semiconductor having the smallest imaginary component of the k-vector. In the case of GaAs, ZnSe and MgO these are Δ₁-states at the -point. Secondly, we discuss the role of resonant interface states for tunneling. Based on simple model calculations and ab initio results we demonstrate that for symmetrical barriers the minority conductance can be dominated in an intermediate thickness range by few ‘hot spots’ in the surface Brillouin zone, arising from resonant interface states. In these hot spots full transmission can still be obtained, when all other states are already strongly attenuated, so that the usual exponential decay can be considerably delayed.     

Time-resolved two-photon photoemission of buried interface states in Ar/Cu(100)

We demonstrate the existence of buried image-potential states at the interface between thick Ar films and a Cu(100) substrate. The electron dynamics of these solid-solid interface states, energetically located above the vacuum level in the band gaps of both materials, could be investigated with time-resolved two-photon photoemission for an Ar layer thickness up to 200 A. Relaxation on time scales between 40 and 200 fs occurs via two distinct channels, resonant tunneling through the insulating layer into the vacuum and electron-hole pair decay in the metal.     

Quasiparticle states in superconducting superlattices

The energy bands and the global density of states are computed for superconductor / normal-metal superlattices in the clean limit. Dispersion relations are derived for the general case of insulating interfaces, including the mismatch of Fermi velocities and effective band masses. We focus on the influence of finite interface transparency and compare our results with those for transparent superlattices and trilayers. Analogously to the rapid variation on the atomic scale of the energy dispersion with layer thicknesses in transparent superlattices, we find strong oscillations of the almost flat energy bands (transmission resonances) in the case of finite transparency. In small-period transparent superlattices the BCS coherence peak disappears and a similar subgap peak is formed due to the Andreev process. With decreasing interface transparency the characteristic double peak structure in the global density of states develops towards a gapless BCS-like result in the tunnel limit. This effect can be used as a reliable STM probe for interface transparency.     

三氨基三硝基苯基高聚物粘结炸药热力学性质的理论计算研究

高聚物粘结炸药(PBX)的热力学性质是用于炸药结构响应、安全性评估、数值模拟分析等的重要参数.由于PBX结构的多尺度特性,完全采取实验方法精细表征这些参数存在巨大的挑战.本文运用第一性原理和分子动力学计算的方法,系统研究了三氨基三硝基苯(TATB)基高聚物粘结炸药的热力学参数和界面热传导性质.利用散射失配模型研究了TATB与聚偏二氟乙烯(PVDF)界面的热传导过程,发现热导率随温度升高而上升,并且在高温情况下接近于定值.基于分子动力学获得的TATB热导率并结合界面热导率,分析了PBX炸药的热导与颗粒尺寸的关系,当颗粒尺寸大于100 nm时,界面热阻对于PBX热导率的影响有限.     

Complex band structure and tunneling through ferromagnet /Insulator /Ferromagnet junctions

We investigate the importance of metal-induced gap states for the tunneling of metal electrons through epitaxial insulator films. By introducing an imaginary part kappa to the wave vector in order to describe the decay of the wave function in the insulator, we obtain the complex band structure in the gap region. The spectrum of the decay parameters kappa is calculated for the semiconductors Si, Ge, GaAs, and ZnSe. In most cases, for large enough film thicknesses the tunneling is dominated by states of normal incidence on the interface. Possible exceptions are considered. Based on our conclusions, we discuss the spin-dependent tunneling in Fe/semiconductor/Fe (001) junctions.     

A unified model for metal/organic interfaces: IDIS, ‘pillow’ effect and molecular permanent dipoles

A unified model, embodying the induced density of interface states (IDIS) model, the reduction of the metal work function due to the adsorbed molecules (‘pillow’ effect) and molecular permanent dipoles, is presented for describing the barrier formation at metal/organic interfaces. While the IDIS model and ‘pillow’ effect have been described in previous approaches, in this paper we show how to introduce molecular permanent dipoles in the interface barrier formation. Examples for Au or Al/organic interfaces are discussed, which show the validity of our results and the generality of our formalism.