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.     

Mn-N共掺杂SnO2电子结构的第一性原理研究

基于第一性原理方法研究了Mn，N单掺SnO2及Mn-N共掺SnO2的能带结构以及态密度。研究结果表明：单掺和共掺均能使带隙值降低，态密度能量向低能级方向移动，费米能级附近出现杂质能级，材料导电性增强。Mn-N共掺SnO2材料与Mn单掺相比价带顶和导带顶能级出现分离，带隙中出现的杂质能级更多，Mn的分波态密度更加弥散， Mn-N共掺使Mn的掺入更加容易。     

具有不可共度势的掺杂一维体系中波函数的计算

本文将单点杂质引入到不可共度势一维体系中,用格林函数方法推导了杂质状态的能级和波函数。发现当杂质处在不可共度势变化较快的位置时,杂质能级的变化也较大。杂质状态的波函数是略有波动的指数衰减函数。讨论了杂质对带内状态波函数的影响,发现以杂质点为对称的体系中,具有偶宇称的状态波函数,在杂质的附近,振幅有相当大的下降。在对杂质点无对称性的体系中,在杂质的附近,产生一个振幅的阶跃。 关键词：     

第一性原理研究Mn和Cu掺杂六钛酸钾(K_2Ti_6O_(13))的电子结构和光学性质

六钛酸钾(K_2Ti_6O_(13))是宽带隙半导体光催化材料,只能响应波长较短的紫外光.为了使K_2Ti_6O_(13)对可见光响应,本文采用第一性原理方法,研究过渡金属Mn和Cu掺杂改性后K_2Ti_6O_(13)的电子结构和光学性质.计算结果表明:Mn,Cu掺杂后K_2Ti_6O_(13)禁带中出现了杂质能级,这些杂质能级由O 2p和Ti 3d与Mn 3d或Cu 3d态杂化而成.对于Mn掺杂的K_2Ti_6O_(13),其带隙值变小,位于能带中间的杂质能级可作为电子跃迁的桥梁,从而实现了对可见光的吸收.对于Cu掺杂的K_2Ti_6O_(13),其带隙值虽略有增大,但是若考虑将与价带相连的杂质能级,带隙值将大大减小,且此杂质能级可抑制光生载流子的复合,使得掺杂后K_2Ti_6O_(13)吸收带边红移至可见光区并在可见光范围内吸收强度明显增强.总的而言,Mn,Cu的掺杂实现了钛酸钾对可见光的吸收,同时Cu掺杂的效果要优于Mn掺杂的效果.研究结果对K_2Ti_6O_(13)在光催化领域上的应用具有重要的意义.     

过渡金属W、Mn、V、Ti掺杂二维材料MoSi2N4的第一性原理计算

本文基于密度泛函理论(DFT)的第一性原理计算了W、Mn、V、Ti替位掺杂二维MoSi₂N₄后的几何结构、电子结构以及光学性质的变化.电子结构分析表明W、Mn、W、Ti替位掺杂二维MoSi₂N₄后的禁带宽度分别为1.806 e V、1.003 e V、1.218 e V和1.373 e V;四种过渡金属掺杂后MoSi₂N₄的带隙类型没有发生改变,均为间接带隙半导体;W掺杂后的杂质能级靠近价带顶,费米能级靠近价带顶,为p型半导体,杂质能级为受主能级;Mn掺杂后的杂质能级靠近导带底,费米能级靠近导带底,为n型半导体;V和Ti掺杂后杂质能级位于费米能级附近,为复合中心;光学性质分析表明,在2 e V～4 e V的能量区间内,W掺杂结构的吸收波长为336 nm,体系发生红移;Mn、V和Ti替位掺杂后的吸收波长分别为320 nm、358 nm和338 nm,且掺杂体系均发生蓝移.     

半导体中的杂质能级

对于深能级杂质,通常的有效质量近似已不再成立。本文由Bloch波函数出发,应用赝势的概念,证明了杂质波函数及能级满足一等效的薛定谔方程。其中除包含通常的长程库仑位势外,还有一短程位势,后者随不同杂质原子而异。对浅能级杂质,它引起谷-轨道分裂,但对深能级杂质,它已不能看成微扰项了。我们讨论了这部分短程位势对杂质束缚能级的影响。只有当等效势阱深到足以单独地引起电子的共振散射或束缚态时,它对杂质束缚能级才有很明显的影响,束缚能级随此势阱加深而迅速增加。此外可以证明,短程作用的带间矩阵元可以近似用一等价带内排斥势来代替,当束缚能接近禁带宽度时,带间作用影响很大。我们指出,带间作用可以解释为什么杂质能够同时俘获电子和空穴。通过一个简单的例子,我们进行了具体的数值计算,并进一步分析了短程作用的影响。最后我们利用这个简单模型讨论了Cu,Ag,Au在Ge中的能级。     

GaP中1.71eV发光带的研究

本文研究了GaP中普遍出现的1.71eV光致发光(PL)宽带。这是一个与多个杂质能级有关的发光带,由吸收谱和光致发光激发谱(PLE)检测到在价带上方0.37—0.089eV范围内与该发光带有关的深能级。时间分辨谱测量表明。随着衰减过程的延续,谱峰移向低能方向,说明该带起源于D—A对复合。讨论了该发光带与背景Cu杂质有关的可能性及其发光机制和激发途径。     

M- (Sm, Pr, Ga) 掺杂TiO2带隙及电子结构的第一原理研究

采用密度泛函理论对M-（Sm、Pr、Ga）掺杂锐钛矿型TiO2能带和电子性质进行了系统的理论研究. 计算结果表明,通过Sm和Pr的掺杂可以降低TiO2的带隙进而使其产生吸收边红移,通过Ga的掺杂能使带隙稍增加. 这主要是由于Sm和Pr的掺杂使Sm和Pr上的4f层电子与原子相邻O原子上的2p层电子相互作用,形成的杂质能级影响了Ti-O的能带结构,从而降低带隙,提高TiO2的可见光吸收性能.     

M-(Sm,Pr,Ga)掺杂TiO_2带隙及电子结构的第一原理研究（英文）

采用密度泛函理论对M-(Sm、Pr、Ga)掺杂锐钛矿型TiO_2能带和电子性质进行了系统的理论研究.计算结果表明,通过Sm和Pr的掺杂可以降低TiO_2的带隙进而使其产生吸收边红移,通过Ga的掺杂能使带隙稍增加.这主要是由于Sm和Pr的掺杂使Sm和Pr上的4f层电子与原子相邻O原子上的2p层电子相互作用,形成的杂质能级影响了Ti-O的能带结构,从而降低带隙,提高TiO_2的可见光吸收性能.     

M-(Sm,Pr,Ga)掺杂TiO_2带隙及电子结构的第一原理研究（英文）

采用密度泛函理论对M-(Sm、Pr、Ga)掺杂锐钛矿型TiO_2能带和电子性质进行了系统的理论研究.计算结果表明,通过Sm和Pr的掺杂可以降低TiO_2的带隙进而使其产生吸收边红移,通过Ga的掺杂能使带隙稍增加.这主要是由于Sm和Pr的掺杂使Sm和Pr上的4f层电子与原子相邻O原子上的2p层电子相互作用,形成的杂质能级影响了Ti-O的能带结构,从而降低带隙,提高TiO_2的可见光吸收性能.     

Far-infrared magneto-absorption of donor-bound excitons in germanium: Pseudo-acceptor model

The magneto-oscillatory absorption spectrum of the arsenic-bound excitons in germanium observed at 118.6 μm reveals a series of absorption lines similar to the Zeeman spectrum of the acceptor impurity. This fact indicates that the bound excitons have the excited states associated with the light-hole Landau ladders and these excited states can be described by the model of a hole bound to the D^- state, i.e. the pseudo-acceptor model. The hole binding energy of the ground state of the bound excitons has been obtained to be 4.7 meV, which is smaller compared with the binding energy of the acceptor impurity.     

Sub-gap absorption study of defects in ion-implanted and annealed Si layers

Sub-gap absorption measurements are presented as a tool to characterize the amorphization and recrystallization processes in ion-implanted and annealed Si layers. The gap state density associated with the disorder introduced in the target crystalline lattice has been shown to saturate once the amorphization dose is exceeded. The doping effect due to implantation of impurity species is also reported. The absorption spectra have also been shown to be very sensitive to defects associated with precipitation of the implanted atoms.     

Magnetic properties of diluted magnetic semiconductors: Quantum Monte Carlo approach

The magnetic correlation between magnetic impurities in semiconductors is investigated by performing the quantum Monte Carlo (QMC) simulation. The Anderson Hamiltonian with the realistic parameters obtained by the local density approximation (LDA) calculation is employed. The LDA calculation gives a dispersion of the host (GaAs) electron and the mixing energy between host and magnetic impurity (Mn). The mixing between host and impurity electrons generates the impurity bound state in the energy gap of semiconductors. The long range ferromagnetic coupling is observed when the Fermi energy locates between the band edge and the impurity bound state. The ferromagnetic coupling is enhanced by decreasing temperature.     

Electronic behaviors of the gap states in amorphous semiconductors

An extension of the Adler-Yoffa's calculation on the localized gap states in amorphous semiconductors has been made with a more realistic model which takes into account an influence of the diffused gap states and impurity states. A considerable large difference in the electron occupation probability of the gap states with sign of the correlation energy U has been examined on the tetrahedrally bonded and chalcogenide glasses. Variations of the Fermi level as a function of doped impurity concentration and gap state density have been studied.     

抛物量子点中强耦合束缚极化子的光学声子平均数

采用线性组合算符和幺正变换方法研究了在库仑场束缚下抛物量子点中强耦合束缚极化子的振动频率和光学声子平均数,并对其进行了数值计算。结果表明:强耦合束缚极化子的振动频率和光学声子平均数随量子点的有效受限长度的增加而减小,随电子-LO声子耦合强度的增强而增加,束缚极化子的振动频率随库仑势的增加而减小。     

Experimental evidence of the hybridization of the electron states of an impurity and the conduction band in the HgSe:Fe system

X-ray absorption spectra from iron donor impurities in mercury selenide have been analyzed in a concentration range where the Fermi energy of conduction electrons is close to the energy of the donor d level. At high impurity concentrations, the resulting spectrum corresponds to the completely filled donor state and coincides with the spectrum of a bivalent iron ion. A transition to an intermediate-filling state is observed with decreasing the concentration. The spectra are quantitatively analyzed in a model implying the existence of a mixture of ions that contain and do not contain a donor electron in a bound state. It has been found that such a model is significantly inconsistent with the experimental data. It has been shown that the concentration dependence of the x-ray spectra corresponds to the manifestation of the significant hybridization of localized and delocalized donor electron states in the conduction band.     

抛物量子点中强耦合束缚磁极化子的性质

采用Pekar类型的变分方法研究了抛物量子点中强耦合束缚磁极化子的基态和激发态的性质.计算了束缚磁极化子的基态和激发态的能量、光学声子平均数以及束缚磁极化子的共振频率.讨论了这些量对回旋频率和有效束缚强度以及库仑束缚势的依赖关系.数值计算结果表明:量子点中强耦合束缚磁极化子的基态能量和共振频率以及光学声子平均数均随量子点的有效束缚强度的增加而减小,基态能量随库仑束缚势的增加而减小,随回旋频率的增加而增大.     

Bound polaron in a wurtzite GaN/AlxGa1 − xN ellipsoidal finite-potential quantum dot

A variational method is used to study the ground state of a bound polaron in a weakly oblate wurtzite GaN/Al_xGa_1 − xN ellipsoidal quantum dot. The binding energy of the bound polaron is calculated by taking the electron couples with both branches of LO-like and TO-like phonons due to the anisotropic effect into account. The interaction between impurity and phonons has also been considered to obtain the binding energy of a bound polaron. The results show that the binding energy of bound polaron reaches a peak value as the quantum dot radius increases and then diminishes for the finite potential well. We found that the binding energy of bound polaron is reduced by the phonons effect on the impurity states, the contribution of LO-like phonon to the binding energy is dominant, the anisotropic angle and ellipticity influence on the binding energy are small.     

Bound polaron in a spherical quantum dot under an electric field

A variational approach is used to study the ground state of a bound polaron in a spherical quantum dot under an external electric field. The binding energy of the hydrogenic impurity state is calculated by taking the interaction of an electron with both the confined longitudinal optical phonons and the surface optical phonons into account. The interaction between impurity and longitudinal optical phonons has also been considered to obtain the binding energy of a bound polaron. It shows that the polaron effects give significant corrections to the binding energy and its Stark energy shift. The external electric field increases the phonon contributions to the binding energy.     

Hydrostatic pressure on optical absorption and refractive index changes of a shallow hydrogenic impurity in a GaAs/GaAlAs quantum wire

The effect of hydrostatic pressure on the binding energy of a hydrogenic impurity in a GaAs/GaAlAs quantum wire is discussed. Calculations have been performed using Bessel functions as an orthonormal basis within a single band effective mass approximation. Pressure induced photoionization cross section of the hydrogenic impurity is investigated. The total optical absorption and the refractive index changes as a function of normalized photon energy between the ground and the first excited state in the presence of pressure are analysed. The optical absorption coefficients and the refractive index changes strongly depend on the incident optical intensity and the pressure.