Transfer matrix theory for the optical absorption spectrum of mixed crystals

We study the density of states and optical absorption spectrum of linear mixed crystals in the one- dimensional alloy transfer matrix approximation. Local modes, which are present in the single impurity limit, develop into collective modes by merging into a band as the impurity concentration increases. The composition dependence of local and collective like optical absorption peaks is discussed, and we show that qualitatively different behaviours are obtained for single band and split bands type density of states.     

Calculation of optical matrix elements in Gallium Arsenide

Results are presented for optical matrix elements calculated numerically for a 2 × 2 lattice of delta-function impurity potentials in Gallium Arsenide. The calculations show clearly the change in the character of the state with increasing binding energy and particularly the increase in importance of the higher minima over the absolute conduction band minimum at г. Comparison with some experimental work is made from which good qualitative agreement is clear.     

First-principles study of electronic and optical properties of N-doped SrHfO3

The plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) is used to investigate the doping effect of N substituting for O in cubic SrHfO₃. The calculated results show that the reaction from pure elements to final compounds is favorable and the final compounds are energetically stable. Electronic structure analysis shows the band gaps narrowing with the increase of N concentration due to the presence of the impurity state of N 2p on the top of the valence band and the acceptor energy levels above the Fermi energy, which may be responsible for the red-shift. Besides, the optical absorption edge has been gradually red shifted with increasing N concentration.     

Ni掺杂浓度对硅纳米线光电性质的影响

利用基于密度泛函理论的第一性原理,对不同直径和浓度Ni掺杂硅纳米线的形成能、能带结构、态密度和光学性质进行了计算,结果表明：杂质Ni的形成能随硅纳米线直径的减小和掺杂浓度的降低而下降,这说明直径越大的硅纳米线掺杂越困难,杂质浓度越高的硅纳米线越不稳定. Ni掺杂在费米能级附近及带隙中引入杂质能级,其主要来自Ni的3d轨道,杂质能级扩展成杂质带,改变Ni的掺杂浓度可改变硅纳米线的带隙,改善其导电性. 另外,还发现掺杂浓度明显改变了硅纳米线的吸收强度和宽度.     

Dynamic conductivity modified by impurity resonant states in doping three-dimensional Dirac semimetals

The impurity effect is studied in three-dimensional Dirac semimetals in the framework of a T-matrix method to consider the multiple scattering events of Dirac electrons off impurities. It has been found that a strong impurity potential can significantly restructure the energy dispersion and the density of states of Dirac electrons. An impurity-induced resonant state emerges and significantly modifies the pristine optical response. It is shown that the impurity state disturbs the common longitudinal optical conductivity by creating either an optical conductivity peak or double absorption jumps, depending on the relative position of the impurity band and the Fermi level. More importantly, these conductivity features appear in the forbidden region between the Drude and interband transition, completely or partially filling the Pauli block region of optical response. The underlying physics is that the appearance of resonance states as well as the broadening of the bands leads to a more complicated selection rule for the optical transitions, making it possible to excite new electron-hole pairs in the forbidden region. These features in optical conductivity provide valuable information to understand the impurity behaviors in 3D Dirac materials.     

Linear and Nonlinear Optical Properties of Spherical Quantum Dots:Effects of Hydrogenic Impurity and Conduction Band Non-Parabolicity

Simultaneous effects of an on-center hydrogenic impurity and band edge non-parabolicity on intersubband optical absorption coefficients and refractive index changes of a typical GaAs/Al x Ga 1 x As spherical quantum dot are theoretically investigated,using the Luttinger-Kohn effective mass equation.So,electronic structure and optical properties of the system are studied by means of the matrix diagonalization technique and compact density matrix approach,respectively.Finally,effects of an impurity,band edge non-parabolicity,incident light intensity and the dot size on the linear,the third-order nonlinear and the total optical absorption coefficients and refractive index changes are investigated.Our results indicate that,the magnitudes of these optical quantities increase and their peaks shift to higher energies as the influences of the impurity and the band edge non-parabolicity are considered.Moreover,incident light intensity and the dot size have considerable effects on the optical absorption coefficients and refractive index changes.     

Terahertz electroluminescence under conditions of shallow acceptor breakdown in germanium

The spectrum of spontaneous terahertz electroluminescence was obtained near the breakdown threshold of a shallow acceptor (Ga) in germanium. The emission spectra were recorded by the Fourier spectroscopy method at a temperature of ～5.5–5.6 K. The emission spectrum exhibits narrow lines with maxima at ～1.99 THz (8.2 meV) and ～2.36 THz (9.7 meV), corresponding to the optical transitions of nonequilibrium holes from the excited impurity states to the ground state of impurity center. A broad line with a maximum at ～3.15 THz (13 meV) corresponding to the hole transitions from the valence band to the impurity ground state is also seen in the spectrum. The contribution of the hole transitions from the states of the valence band increases upon an increase in the electric-field strength. Simultaneously, the optical transitions of nonequilibrium holes between the subbands of the valence band appear in the emission spectrum. The integral terahertz-emission power is ～17 nW per 1 W of the input power.     

镍掺杂硅纳米线电子结构和光学性质的第一性原理研究

利用基于密度泛函理论的第一性原理计算,对镍掺杂硅纳米线的结构稳定性、电子与光学性质进行了研究.结果表明:Ni容易占据硅纳米线表面的替代位置.镍掺杂后的硅纳米线引入了杂质能级,杂质能级主要来源于Ni的3d电子的贡献.由于Ni的3d态和Si的3p态的耦合作用,使禁带宽度变窄.掺杂后的硅纳米线在低能区出现了一个较强的吸收峰,且吸收带出现宽化现象. 关键词： 硅纳米线 掺杂 电子结构 光学性质     

DFT study on electronic structure and optical properties of N-doped,S-doped,and N/S co-doped SrTiO3

The electronic structures and optical properties of N-doped, S-doped and N/S co-doped SrTiO₃ have been investigated on the basis of density functional theory (DFT) calculations. Through band structure calculation, the top of the valence band is made up of the O 2p states for the pure SrTiO₃. When N and S atoms were introduced into SrTiO₃ lattice at O site, the electronic structure analysis shows that the doping of N and S atoms could substantially lower the band gap of SrTiO₃ by the presence of an impurity state of N 2p on the upper edge of the valence band and S 2p states hybrid with O 2p states, respectively. When the N/S co-doped, the energy gap has further narrowing compared with only N or S doped SrTiO₃. The calculations of optical properties also indicate a high photo response for visible light for N/S co-doped SrTiO₃. Besides, we find a new impurity state which separates from the O 2p states could improve the photocatalytic efficiency and we also propose a model for light electron-hole transportation which can explain the experiment results well. All these conclusions are in agreement with the recent experimental results.     

Polarization of valence band holes in the (Ga,Mn)as diluted magnetic semiconductor

We report on direct measurements of the impurity band hole polarization in the diluted magnetic semiconductor (Ga,Mn)As. The polarization of impurity band holes in a magnetic field is strongly enhanced by antiferromagnetic exchange interaction with Mn ions. The temperature dependence of the hole polarization shows a strong increase of this polarization below the Curie temperature. We show that the ground state of the impurity band is formed by uniaxial stress split F=+/-1 states of antiferromagnetically coupled Mn ions (S=5/2) and valence band holes (J=3/2). The gap between the Mn acceptor related impurity band and the valence band is directly measured in a wide range of Mn content.     

Oxygen vacancy in N-doped Cu₂ O crystals:A density functional theory study

The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory.The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure.In N anion-doped Cu2O,some N 2p states overlap and mix with the O2p valence band,leading to a slight narrowing of band gap compared with the undoped Cu2O.However,it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.     

La-N共掺杂锐钛矿相TiO_2的电子结构及光学性质的第一性原理研究

利用基于密度泛函理论的第一性原理平面波超软赝势方法对锐钛矿相TiO_2、La单掺杂及La-N共掺杂锐钛矿相TiO_2的电子结构进行计算,分析La单掺杂及La-N共掺杂对锐钛矿相TiO_2的晶体结构、能带、态密度、差分电荷密度和光吸收性质的影响.结果表明,掺杂后TiO_2的晶格发生畸变,原子间键长的变化使晶格发生膨胀;掺杂后TiO_2的禁带宽度减小,并在禁带中引入杂质能级,导致TiO_2的吸收图谱产生红移现象;与La单掺杂相比,La-N共掺杂锐钛矿相TiO_2的红移程度增强.     

La-N共掺杂锐钛矿相TiO2的电子结构及光学性质的第一性原理研究

利用基于密度泛函理论的第一性原理平面波超软赝势方法对锐钛矿相TiO2、La单掺杂及La-N共掺杂锐钛矿相TiO2的电子结构进行计算,分析La单掺杂及La-N共掺杂对锐钛矿相TiO2的晶体结构、能带、态密度、差分电荷密度和光吸收性质的影响. 结果表明,掺杂后TiO2的晶格发生畸变,原子间键长的变化使晶格发生膨胀;掺杂后TiO2的禁带宽度减小,并在禁带中引入杂质能级,导致TiO2的吸收图谱产生红移现象;与La单掺杂相比,La-N共掺杂锐钛矿相TiO2的红移程度增强.     

Mn高掺杂浓度对ZnO禁带宽度和吸收光谱影响的第一性原理研究

采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 建立了未掺杂与不同浓度的Mn原子取代Zn原子的三种Zn_1-xMn_xO超胞模型, 分别对模型进行了几何结构优化、态密度分布、能带分布和吸收光谱的计算. 结果表明: 电子非自旋极化处理的条件下, Mn掺杂浓度越小, ZnO形成能越小, 掺杂越容易, 晶体结构越稳定; Mn的掺入使得ZnO体系的杂质能带和导带发生简并化, 并且导带底和价带底同时向低能方向移动, 掺杂后的导带比价带下降得少导致禁带宽度变宽, ZnO吸收光谱明显出现蓝移现象, 计算结果和实验结果相一致. 同时, 电子自旋极化处理的条件下, 体系有磁性, 吸收光谱发生红移现象. 计算结果与相关实验结果相符合.     

Angle resolved UV photoemission spectra from a Bi(0001) surface

Angle resolved photoemission spectra taken from a Bi(0001) surface for hv = 16.9 and 21.2 eV exhibit (1) broad features which appear to be associated with one dimensional density of states, rather than band like features, and (2) a weak dependence upon the direction of incident light These effects can be explained by a large number of nondegenerate final state bands available for optical emission and by a uniform mixing of atomic orbitals in the initial states.     

Fe-N共掺杂锐钛矿相TiO2电子性质与光学性质的第一性原理研究

近年来,Fe和N掺杂锐钛矿相TiO2半导体在实验中发现许多优异性能,本文采用基于密度泛函理论的平面波超软赝势方法研究了纯锐钛矿相TiO2、Fe和N单掺杂及Fe和N共掺杂TiO2的能带结构、电荷布居、态密度和光学性质.分析发现:Fe掺杂引起杂质能带位于禁带中央,杂质能带最高点与导带相距大约0.6 eV而最低点与价带相距大约0.2 eV;N掺杂引起的杂质能带位于价带顶部附近. Fe和N共掺杂后杂质能带由两部分组成,位于价带顶上方0.62 eV和导带底下方0.22 eV处,其中一层杂质能带主要由N原子的2p轨道和Fe原子的3d轨道杂化形成,而另一条杂质能带主要由Fe原子的3d轨道形成,由于杂质能级的出现,使锐钛矿TiO2的禁带宽度变小.对光学性质分析发现:Fe和N共掺杂会使锐钛矿TiO2光学吸收带边红移,可见光区的光吸收系数明显增大,在低能区出现了新的吸收峰,对应能量为1.82 eV,与实验结果相符.     

Microscopical Studies of the Energy Staggering in γ-Soft Nuclei

The energy staggering in γ-or quasi γ-band of γ-soft even-even nuclei is studied with the approximate angular moment um projection of the deformed Hartree-Fock (DHF) states. In the calculations of DHF states the modified surface &interaction matrix elements are used. It is found that in the K = 2 band produced by the angular momentum projection of DHF state the energy staggering appears only in certain conditions. Some points concerning with the angular momentum projection of K = 2 DHF states are discussed. The energy spectra of nuclei ⁷⁴Se and ⁷⁶Kr are calculated and compared with the experimental data, which show the staggering pattern of γ-soft rotor, the coincidence between them are fairly good.     

OPTICAL PROPERTIES OF δ-DOPED GaAs AND GaAs/Al0.1Ga0.9As SUPERLATTICES

Radiative transition in δ-doped GaAs superlattices with and without Al_0.1Ga_0.9As barriers is investigated by using photoluminescence at low temperatures. The experimental results show that the transition mechanism of δ-doped superlattices is very different from that of ordinary superlattices. Emission intensity of the transition from the electron first excited state to hole states is obviously stronger than that from the electron ground state to hole states due to larger overlap integral between wavefunctions of electrons in the first excited state and hole states. Based on the effective mass theory we have calculated the self-consistent potentials, optical transition matrix elements and photoluminescence spectra for two different samples. By using this model we can explain the main optical characteristics measured. Moreover, after taking into account the bandgap renormalization energy, good agreement between experiment and theory is obtained.     

碳-锌共掺杂锐钛矿相TiO2 电子结构与光学性质的第一性原理研究

近年来的理论和实验研究表明,通过不同离子共掺杂TiO₂是减小其禁带宽度的一种有效方法.本文采用基于第一性原理的平面波超软赝势方法研究了C和Zn共掺杂TiO₂的能带结构、态密度和光学性质.计算结果表明C-Zn共掺杂导致导带相对Fermi能级发生了明显的下降,同时在TiO₂的导带下方与价带上方形成了新的杂质能级,使TiO₂的禁带宽度变小, TiO₂的光学吸收带边产生红移. 杂质能级可以降低光激发产生的电子-空穴对的复合概率, 提高TiO₂的光催化效率. 此外, 掺杂后TiO₂在可见光区的吸收系数有明显增加, 能量损失也明显减小.