Electron-phonon relaxation and excited electron distribution in zinc oxide and anatase

We propose a first-principles method for evaluations of the time-dependent electron distribution function of excited electrons in the conduction band of semiconductors. The method takes into account the excitations of electrons by an external source and the relaxation to the bottom of the conduction band via electron-phonon coupling. The methods permit calculations of the non-equilibrium electron distribution function, the quasi-stationary distribution function with a steady-in-time source of light, the time of setting of the quasi-stationary distribution and the time of energy loss via relaxation to the bottom of the conduction band. The actual calculations have been performed for titanium dioxide in the anatase structure and zinc oxide in the wurtzite structure. We find that the quasi-stationary electron distribution function has a peak near the bottom of the conduction band and a tail whose maximum energy rises linearly with increasing energy of excitation. The calculations demonstrate that the relaxation of excited electrons and the setting of the quasi-stationary distribution occur within a time of no more than 500?fs for ZnO and 100?fs for anatase. We also discuss the applicability of the effective phonon model to energy-independent electron-phonon transition probability. We find that the model only reproduces the trends in the change of the characteristic times whereas the precision of such calculations is not high. The rate of energy transfer to phonons at the quasi-stationary electron distribution also have been evaluated and the effect of this transfer on the photocatalysis has been discussed. We found that for ZnO this rate is about five times less than in anatase.     

丁胺包裹的CdSe量子点敏化的TiO2纳米晶薄膜电子转移机制

利用超快光谱技术系统研究了在丁胺包裹的CdSe量子点敏化的TiO₂纳米晶薄膜起始时刻界面间电子转移动力学。与之前的报道不同,该实验结果表明:CdSe量子点经过表面修饰后,两相电子注入机制--热电子和冷电子注入得以被证实,即:电子能分别从CdSe量子点导带中高的振动能级和导带底转移到TiO₂的导带。该机制详细描绘了电子在纳米界面间转移的图景。进一步研究发现:热电子注入的电子耦合强度(3.6±0.1 meV)比弛豫后的基态电子注入高两个数量级,基于Marcus理论,伴随着0.083 eV的重组能,冷电子注入的耦合强度值为~50 μeV。     

不同晶系应变Si状态密度研究

应变Si技术是当前微电子领域研究发展重点,态密度是其材料的重要物理参量.本文基于应力相关KP理论,建立了(001),(101)和(111)晶面施加双轴应力形成的四方、单斜及三角晶系应变Si导带、价带态密度模型.结果表明,除单斜和三角晶系导带底态密度外,应力对其余各态密度均有显著影响.本文所得模型数据量化,可为应变Si材料物理的理解及其他物理参数模型的建立奠定重要理论基础. 关键词： 应变Si KP 态密度     

Photoelectric spectroscopy of oxide states with MOS structures atT=79 K

AtT=79 K illumination effects with visible and UV light on the drain current were studied forn-channel enhancement-type MOS transistors. The results show that the response of photoelectric measurements is due to electron excitation from oxide states into the silicon surface layer (positive changes of drain current). The oxide states lying near the bottom of the silicon dioxide conduction band are distributed in energy. Oxide states having captured a hole can be discharged by electrons excited from the silicon conduction or valence band (negative changes of drain current) in combination with a tunneling process.     

Ultrafast electron dynamics in amorphous and crystalline D2O layers on Ru(0 0 1)

Femtosecond dynamics of excess electrons photo-injected into amorphous and crystalline D₂O layers on Ru(0 0 1) have been investigated by time-resolved two-photon photoelectron spectroscopy. In the crystalline case, excited electrons are transferred into delocalized states considered as image potential states in the conduction band of ice and relax back to the metal on an ultrafast time scale. The life time of the n = 1 image potential state is <5 fs. In the amorphous case, spectral features arise from delocalized and localized electronic states. Relaxation of delocalized electrons back to the metal is as fast as in the crystalline case. The binding energy of localized electrons, however, is found to increase as a function of time delay by 1 eV/ps, which is attributed to the formation of solvated electrons. Such energetic stabilization starting at the bottom of the conduction band is clearly absent in crystalline layers. This pronounced correlation of electronic structure and electron dynamics with molecular structure is associated with the presence of localized states near the bottom of the conduction band in amorphous ice. Such localized states are absent for perfect periodic crystalline structures but prevail in amorphous systems where they serve as precursor sites for electron solvation.     

Quantum corrections to the electrical conduction in an AlGaN/GaN heterostructure

A new method for magneto-transport characterisation of semiconductor heterostructures is presented. The classical model of mixed conduction, modified by corrections resulting from quantum effects, has been used in the analysis of the conductivity-tensor components, magnetoresistance, and Hall coefficient in n-type Al_0.85Ga_0.15N/GaN in magnetic fields up to 12 T, in the temperature range from 2 to 295 K. The mixed conduction is due to high-mobility carriers in the conduction band in the interface and to low-mobility carriers in the conduction band in the GaN layer and in an impurity band. The corrections to the conduction of high-mobility carriers result from quantum effects: negative magnetoresistance, extraordinary Hall effect, and freeze-out of electrons. Negative magnetoresistance is due to localisation of electrons and to increasing tunnel coupling between electron states in different minima of a random potential, due to interface roughness. The extraordinary Hall effect has been explained by interaction of electrons with magnetic moments of dislocations in the interface. Decreasing concentration of electrons is probably due to Landau quantisation of the conduction band in the interface of the heterostructure. Received: 27 November 2000 / Accepted: 18 December 2000 / Published online: 3 April 2001     

Structure of liquid bismuth calculated from pseudo-potentials and molecular dynamics

Earlier calculations on liquid bismuth have been done by using five conduction electrons. However, this metal presents, in the liquid state, a gap in its electronic density of states that clearly separates the s and the p bands. Thus, the number of free electrons to be considered is affected by the existence of the gap. Previous calculations on the structure of liquid bismuth with five conduction electrons did not give satisfactory results. Molecular dynamics calculations using an effective potential derived from the empty core potential (ECP) and from the local optimised model potential (OMP) are presented and compared with the results obtained with three (p) and five (s + p) conduction electrons. The results, obtained for the first time to our knowledge for liquid bismuth at different temperatures, with three conduction electrons and OMP are in very good agreement with the Waseda structural experimental data. This approach using three conduction electrons is confirmed by resistivity calculations using the t-matrix model.     

本征GaAs中电子自旋极化对电子复合动力学的影响研究

采用时间分辨圆偏振光和线偏振光抽运-探测光谱,研究了9.6 K温度下本征GaAs中自旋极化电子与非极化电子的复合动力学及其随光子能量演化.发现自旋极化对电子复合动力学具有显著影响.仅在导带底附近测量时,两种方法测试到的复合寿命一致,而在高过超能量电子态测量时,两种方法测试到的复合寿命不一致.指出时间分辨法拉第光谱中,用于反演求解电子自旋相干寿命的电子复合寿命应该使用圆偏振光抽运-探测获得的复合寿命,而不是线偏振光抽运-探测获得的寿命.理论计算与实验结果吻合较好. 关键词： 圆偏振光抽运-探测光谱 自旋量子拍 自旋极化 GaAs     

Quantum dots formed in InSb/AlAs and AlSb/AlAs heterostructures

The crystal structure of new self-assembled InSb/AlAs and AlSb/AlAs quantum dots grown by molecularbeam epitaxy has been investigated by transmission electron microscopy. The theoretical calculations of the energy spectrum of the quantum dots have been supplemented by the experimental data on the steady-state and time-resolved photoluminescence spectroscopy. Deposition of 1.5 ML of InSb or AlSb on the AlAs surface carried out in the regime of atomic-layer epitaxy leads to the formation of pseudomorphically strained quantum dots composed of InAlSbAs and AlSbAs alloys, respectively. The quantum dots can have the type-I and type-II energy spectra depending on the composition of the alloy. The ground hole state in the quantum dot belongs to the heavy-hole band and the localization energy of holes is much higher than that of electrons. The ground electron state in the type-I quantum dots belongs to the indirect X_XY valley of the conduction band of the alloy. The ground electron state in the type-II quantum dots belongs to the indirect X valley of the conduction band of the AlAs matrix.     

多孔硅锗的制备及其近红外发光增强

用激光照射辅助电化学刻蚀硅锗合金样品能够形成多种低维纳米结构。在硅锗合金上形成的多孔状结构在波长为725 nm处有很强的光致发光(PL)峰,PL的增强效应不能单独用量子受限模型来解释。我们提出新的模型来解释这种低维纳米结构的PL增强效应。     

Analysis of electrical conduction in an <Emphasis Type="BoldItalic">n</Emphasis> -type GaAs epilayer

The magnetic field dependence of conductivity tensor components, magnetoresistance, and the Hall coefficient have been analyzed in an n-type Si-doped GaAs epilayer at temperatures from 11 to 295 K. Carriers from the conduction band and the impurity band take part in the electrical conduction. The conduction band is located in the epilayer and the impurity band is located in a narrow layer, less than 0.1 m thick, between the GaAs buffer and GaAs semi-insulating substrate. At temperatures below 20 K the localization and magnetic freeze-out of the conduction band electrons have been taken into account as quantum corrections to the electrical conduction. The dependence of the mobility on energy has been considered in the analysis of the experimental data. A wide peak of partial conductions versus mobility appears in the mobility spectrum. From the analysis of the mobility spectrum of conduction band electrons it follows that at low temperatures the mobility of non-degenerated conduction band electrons is limited by scattering on screened charge centers. The mobility spectrum technique has been used as a tool for interpolation and extrapolation of the experimental data beyond the experimentally investigated magnetic field range. PACS 72.20.-i; 72.60.+g     

Two types of fundamental luminescence of ionization-passive electrons and holes in optical dielectrics—Intraband-electron and interband-hole luminescence (theoretical calculation and comparison with experiment)

A short high-power pulse of ionizing radiation creates a high concentration of nonequilibrium electrons and holes in a dielectric. They quickly lose their energy, generating a multiplicity of secondary quasiparticles: electron—hole pairs, excitons, plasmons, phonons of all types, and others. When the kinetic energy of an electron becomes less that some value E_Δ≈(1.3-2)E_g it loses the ability to perform collisional ionization and electron excitations of the dielectric medium. Such an electron is said to be ionization-passive. It relaxes to the bottom of the lower conduction band by emitting phonons. Similarly a hole becomes ionization-passive when it “floats up” above some level E_H and loses the ability for Auger ionization of the dielectric medium. It continues to float upward to the ceiling of the upper valance band only by emitting phonons. The concentrations of ionization-passive electrons and holes are larger by several orders of magnitude than those of the active electrons and holes and consequently make of a far larger contribution to many kinetic processes such as luminescence. Intraband and interband quantum transitions make the greatest contribution to the fundamental (independent of impurities and intrinsic defects) electromagnetic radiation of ionization-passive electrons and holes. Consequently the brightest types of purely fundamental luminescence of strongly nonequilibrium electrons and holes are intraband and interband luminescence. These forms of luminescence, discovered relatively recently, carry valuable information on the high-energy states of the electrons in the conduction band and of the holes in the valence band of a dielectric. Experimental investigations of these types of luminescence were made, mainly on alkali halide crystals which were excited by nanoseconal pulses of high-current-density electrons and by two-photon absorption of the ultraviolet harmonics of pulsed laser radiation beams of nanosecond and picosecond duration. The present article gives the results of theoretical calculations of the spectra and other characteristics of intraband electron and interband hole luminescence which are compared with the experimental data. Institute of High-Current Electronics, Sibrian Branch of the Russian Academy of Sciences, Polytechnic University, Tomsk. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 13–41, November, 1997.     

Optical polarization of nuclei and ODNMR in GaAs/AlGaAs quantum wells

Optical orientation of electrons was used to polarize the crystal lattice nuclei in quantum-size heterostructures and to study the effect of the conduction band spin splitting on the spin states of quasi-two-dimensional (2D) electrons drifting in an external electric field. High (～1%) nuclear polarization was registered using polarized luminescence and ODNMR in single GaAs/AlGaAs quantum wells. Measurement was made of the hyperfine interaction fields created by polarized nuclei on electrons and by electrons on nuclei. The spin-lattice relaxation of nuclei on the non-degenerate 2D electron gas was calculated. A comparison of the theoretical and experimental longitudinal relaxation times permitted the conclusion that the localized charge carriers are responsible for nuclear polarization in quantum wells in the temperature range of 2–77 K. A new effect has been studied, i.e. induction of an effective magnetic field acting on 2D electron spins when electrons drift in an external electric field in the quantum well plane. This effective field B_eff is due to the spin splitting of the conduction band of 2D electrons. The paper discusses possible registration of an ODNMR signal when the field B_eff is modulated by an electric current during optical orientation.     

Electron heating through a set of random levels in the conduction band of insulators induced by femtosecond laser pulses

We develop a theory describing the heating of electrons in crystalline insulators irradiated by high-intensity laser pulses. In agreement with photoelectron yield versus intensity measurements, we assume that electrons are excited into the conduction band from defect layers and traps. The electron dynamics due to direct inter-branch transitions within the conduction band is simulated by solving of time-dependant Schr?dinger equation. The set of levels for this equation is supposed to be random with a distribution function equal to the density of states in the conduction band. The influence of different parameters on the electron heating efficiency is studied. The theory is applied for diamond; the theoretical spectrum is in qualitative agreement with the experimental observations.     

Zn1-xCdxS三元混晶的电子结构及光学性质计算与实验验证

基于密度泛函理论的平面波超软赝势法,计算了Zn_1-xCd_xS三元混晶的电子结构和光学性质。计算结果表明,Cd进入ZnS晶格后,禁带宽度变窄,硫空位(V_S)缺陷能级随x值增大逐渐向费米能级移动,在紫外和可见波段的吸收截止波长随着x值增大逐渐红移。采用共沉淀法制备了Zn_1-xCd_xS三元混晶,XRD图谱表明形成了Zn_1-xCd_xS合金相,吸收光谱显示了与理论计算相符的能带和吸收截止边的移动规律,荧光光谱显示与V_S相关的发射峰随x增大逐渐红移,与计算得到的V_S缺陷能级的移动规律相同。     

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：     

Electron and hole spectra of silicon quantum dots

In the framework of perturbation theory, the first several one-particle energies and wave functions for electrons and holes (six for each) in spherical silicon quantum dots are obtained in the envelope function approximation (kp method). It is shown that the model of an isotropic dispersion relation with the mean reciprocal effective mass is applicable for the ground state of holes in the valence band. Anisotropy of the dispersion relation, which takes place for bulk semiconductors, becomes significant for the electron ground state in the conduction band as well as for all excited (both electron and hole) states.     

Double-step excitation in spin polarized photoemission from NEA GaAs(100)

Spin polarized photoelectrons emitted from a NEA GaAs(100)-photocathode, which is activated in a special way with oxygen and cesium, can have a broad energy distribution with a maximum energy higher than expected for an one-photon excitation process within the bulk from the valence band edge into the conduction band. Also the shape of the energy distribution curves of the emitted electrons depends on the intensity of the incident light. This double-step excitation process is observed for aged and/or oxidized activation layers, especially for surfaces with a strongly developed, negative electron affinity. To give an explanation of these effects, it is suggested that excited conduction electrons absorb a further photon within the band bending region. This second photoemission excitation step seems to be enhanced by an interfacial barrier between the band bending region and the cesium-oxygen activation layer as well as by the existence of two-dimensional surface subbands.     

Determination of random field characteristics in strongly doped semiconductors by the photoemission method

Study of the external photoeffect permits investigation of the state density near the bottom of the conduction band in a strongly doped semiconductor with negative effective affinity. Consideration of the effect of the random impurity field in the highly doped semiconductor leads to broadening of the energy distribution curve of emitted electrons. The possibility of determining mean-square fluctuation of electron potential energy from photoemission data is demonstrated. Results are compared with experiment.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii,Fizika, No.2, pp.70–74, February, 1976.     

Optical spin injection and spin lifetime in Ge heterostructures

We demonstrate optical orientation in Ge/SiGe quantum wells and study their spin properties. The ultrafast electron transfer from the center of the Brillouin zone to its edge allows us to achieve high spin polarizations and to resolve the spin dynamics of holes and electrons. The circular polarization degree of the direct gap photoluminescence exceeds the theoretical bulk limit, yielding ～37% and ～85% for transitions with heavy and light holes states, respectively. The spin lifetime of holes at the top of the valence band is estimated to be ～0.5 ps and it is governed by transitions between light and heavy hole states. Electrons at the bottom of the conduction band, on the other hand, have a spin lifetime that exceeds 5?ns below 150?K. Theoretical analysis of the spin relaxation indicates that phonon-induced intervalley scattering dictates the spin lifetime of electrons.