First-principles Band Structures Calculation of Tin-phthalocyanine

SnPc(Tin-phthalocyanine)因在无机/有机二极管等光电结构器件中表现出了很多有趣的特性而备受关注.为了更深地理解载流子的传输特性,利用密度泛函理论,采用广义梯度近似(DFT-GGA),关联函数选择BLYP计算了SnPc的能带结构.从点波函数、能带带宽以及带隙分析了载流子的传输行为. 从前线轨道的带宽以及电子和空穴的有效质量,可以看到电子的传输要比空穴的传输容易两倍左右.而且,当研究费米能级附近的能带时,发现未占有带的带隙总体上要小于占有带的带隙,这表明在考虑声子参与的情况下,电子在带间的跳跃要比空穴容易得多.以上的事实说明SnPc是一种电子传输占主导的材料.     

Multi-band spectra of odd and even nuclei of the s-d shell

The energy levels of^{21, 23}Na,^{22, 23}Ne,^{24, 28}Mg and^{25, 29}Al are obtained by mixing various bands using the projected deformed Hartree-Fock (DHF) method. Solutions having minimum energies are found to be prolate for all the nuclei considered here. Higher bands are obtained either by considering particle-hole excitations or oblate solutions. These various bands are mixed using the projection method and care has been taken to orthogonalize the bands. The interactions used in this study are those given by Kuo, Preedom-Wildenthal (PW) and WHMK interactions. The last one seems to give good results for most of the nuclei considered here. Not only are the lowest bands well-reproduced but the second lowest bands agree reasonably well in most nuclei. The third lowest ones obtained in some nuclei are not yet observed as complete bands. However, K obtained for the third band seems to be correct. A comparison with shell model calculations—which are numerically exhausting—shows similar results for the lowest band. However, the agreement of the second band varies from nucleus to nucleus. A comparison between matrix elements of the interactions is made to analyze the results.     

Transition temperature of a magnetic semiconductor with angular momentum j

We employ dynamical mean-field theory to identify the materials properties that optimize T(c) for a generalized double-exchange model. We reach the surprising conclusion that T(c) achieves a maximum when the band angular momentum j equals 3/2 and when the masses in the m(j) = +/- 1/2 and +/-3/2 and subbands are equal. However, we also find that T(c) is significantly reduced as the ratio of the masses decreases from one. Consequently, the search for dilute-magnetic semiconductor materials with high T(c) should proceed on two fronts. In semiconductors with p bands, such as the currently studied Mn-doped Ge and GaAs semiconductors, T(c) may be optimized by tuning the band masses through strain engineering or artificial nanostructures. On the other hand, semiconductors with s or d bands with nearly equal effective masses might prove to have higher T(c)'s than p-band materials with disparate effective masses.     

氧空位对ZnO基(110)二维膜材料电子结构的影响研究

在密度泛函理论方法的基础上,系统研究了本征氧化锌和氧空位氧化锌的(110)二维膜材料的形成和电子结构性质.计算分析结果表明,ZnO的本征(110)二维膜比氧空位的(110)二维膜稳定性高,ZnO的(110)二维膜有失去氧的倾向.本征ZnO的(110)膜为直接带隙型材料,带隙宽度为2.3 eV,氧空位(110)膜为间接带隙型材料,带隙宽度为1.877 eV.氧空位的(110)膜导带向下移动,并且导带中的能级简并化.氧空位(110)膜材料的导带底能级有2个能谷,分别位于1.877 eV和1.88 eV,这些位置的能级有效质量比本征膜大幅度增大,这些位置的电子速度普遍较低. ZnO的(110)膜产生氧空位之后,Zn的s电子参与形成其价带顶能级.氧空位(110)膜材料中Zn-O键的混合型结合倾向增大.     

15N216O在1650-3450 cm-1的高分辨红外光谱

采用傅里叶变换红外光谱仪记录了富含¹⁵N₂¹⁶O同位素的一氧化二氮样品在1650-3450 cm^-1波段的高分辨振转光谱,得到了该同位素分子超过7300吸收谱线位置的实验值,经分析实验精确度好于5.0×10^-4 cm^-1. 基于有效哈密顿量模型预测和带带转动分析,确定了所有吸收线的归属;获得了29个新吸收带的振转光谱参数,并优化了其他44个吸收带的光谱参数值. 并且发现有效哈     

De Haas-van Alphen effect in rhodium

The de Haas-van Alphen effect has been used to study the extremal areas and effective cyclotron masses on all five sheets of the Fermi surface of rhodium for the magnetic field in a (110)-plane. The measured extremal areas are in good agreement with relativistic-augmented-plane-wave calculations. The resulting deviations correspond to energy shifts of the calculated bands not exceeding 4 mRy. Several extremal orbits on the fifth band Γ-centered electron sheet have been observed. The mass enhancement determined from the ratio between the calculated and measured effective cyclotron masses is found to vary substantially over the different sheets of the Fermi surface. A rather isotropie factor of 1.40 is obtained for the sixth band Γ-centered electron sheet. For the third and fourth band hole pockets we obtained enhancement factors in the region 0.9–1.4.     

First principles investigation of magnesium antimonite semiconductor compound in two different phases under hydrostatic pressure

We investigate the electronic and the structural properties of Mg₃Sb₂ in cubic and hexagonal phases using the full potential-linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. The effects of hydrostatic pressure on band gap, bandwidths of bands under Fermi energy labeled by B1 and B2 from the top, the energy gap between B1 and B2 (anti-symmetry gap) and also effective masses of electrons and holes are studied using optimized lattice parameters. We observe that the hydrostatic pressure decreases the band gap and the anti-symmetry gap while it increases the bandwidths of all bands below the Fermi energy. The effective masses of electrons and holes for the hexagonal phase depend on pressure in the Γ→Λ direction. In the cubic phase the effective mass of electrons is independent of pressure and the effective mass of holes depend on the pressure in the Γ→N direction.     

Electronic structures and effective masses of photogenerated carriers of CaZrTi2O7 photocatalyst: First-principles calculations

The band structures, density of states and effective masses of photogenerated carriers for CaZrTi₂O₇ photocatalyst were performed using first principles method with the virtual crystal approximation. The results indicated that CaZrTi₂O₇ has an indirect band gap of about 3.25 eV. The upper valence bands of CaZrTi₂O₇ are formed by O 2p states mixed with Ti 3d states, Zr 4d, 4p and 5s states, while the conduction bands are dominated by Ti 3d states, Zr 4d states and O 2p states. The calculated valence bands maximum (VBM) potential is located at 2.60 V (vs. normal hydrogen electrode (NHE)), while the conduction bands minimum (CBM) potential at ?0.65 V. Therefore, CaZrTi2O7 has the ability to split water to hydrogen and oxygen under UV light irradiation. The calculated minimum effective mass of electron in CBM is about 1.35 m₀, and the minimum effective mass of hole in VBM is about 1.23 m₀. The lighter effective masses facilitate the migration of photogenerated carriers and improve photocatalytic performance.     

Electron-electron correlation in graphite: a combined angle-resolved photoemission and first-principles study

The full three-dimensional dispersion of the pi bands, Fermi velocities, and effective masses are measured with angle-resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional theory underestimates the slope of the bands and the trigonal warping effect. Including electron-electron correlation on the level of the GW approximation, however, yields remarkable improvement in the vicinity of the Fermi level. This demonstrates the breakdown of the independent electron picture in semimetallic graphite and points toward a pronounced role of electron correlation for the interpretation of transport experiments and double-resonant Raman scattering for a wide range of carbon based materials.     

单轴〈111〉应力硅价带结构计算

基于k·p微扰法计算了单轴〈111〉应力作用下硅的价带结构, 并与未受应力时体硅的价带结构进行了比较. 给出了单轴〈111〉应力作用下硅价带顶处能级的移动、分裂以及空穴有效质量的变化情况. 计算所得未受应力作用时硅价带顶处重空穴带、轻空穴带有效质量与相关文献报道体硅有效质量结果一致. 拓展了单轴应力硅器件导电沟道应力与晶向的选择范围,给出的硅价带顶处重空穴带、轻空穴带能级间的分裂值和有效质量随应力的变化关系可为单轴〈111〉应力硅其他物理参数的计算提供参考. 关键词： 单轴应力硅 k·p法')" href="#">k·p法 价带结构     

Effects of finite temperatures,valence bands and energy gaps on the indirect exchange interaction in intrinsic semiconductors

The indirect exchange interaction between localized magnetic moments via virtual excitations from the valence band in intrinsic semiconductors is calculated taking into account the temperature, energy gaps, finite valence bands and effective masses. The inclusion of finite temperature effects changes significantly the phase and magnitude of the oscillations. For small gap semiconductors the oscillatory character and the possibility of ferro-magnetic as well as anti-ferromagnetic coupling are obtained. The exchange interaction oscillates with temperature suggesting interesting applications of this model.     

Empirical pseudopotential band structure parameters of 4H-SiC using a genetic algorithm fitting routine

In this paper, the viability of using a genetic algorithm to find band structure parameters for empirical pseudopotential method (EPM) calculations is demonstrated by applying a genetic algorithm to find the EPM parameters for 4H-SiC. The form of the pseudopotential for 4H-SiC and the 19 form factors found by the genetic algorithm to fit the band structure to experimentally measured indirect energy gap and direct optical gaps are given. In addition, the effective masses for the conduction band minimum are extracted from the calculated band structure. It is shown that the genetic algorithm provides an effective, automated way to find parameters that give reasonably good fits to both the band gaps and the effective masses simultaneously.     

Light quasiparticles dominate electronic transport in molecular crystal field-effect transistors

We report on an infrared spectroscopy study of mobile holes in the accumulation layer of organic field-effect transistors based on rubrene single crystals. Our data indicate that both transport and infrared properties of these transistors at room temperature are governed by light quasiparticles in molecular orbital bands with the effective masses m* comparable to free electron mass. Furthermore, the m* values inferred from our experiments are in agreement with those determined from band structure calculations. These findings reveal no evidence for prominent polaronic effects, which is at variance with the common beliefs of polaron formation in molecular solids.     

Empirical pseudo-potential calculation of the in-plane effective masses of electron and holes of two-dimensional excitons in CdTe quantum wells

The electron and hole effective masses associated with the in-plane motion of an exciton in a quantum well are often derived from the Luttinger parameters associated with the bulk band structure. In this work empirical pseudo-potential calculations of the bulk band structure of CdTe including spin-orbit coupling are presented. For an exciton, mapping the real space in-plane motion of the electron and hole on tok-space allows the effective masses to be calculated from the pseudo-potential band structure at all points around the exciton orbit. The calculations reveal that for CdTe the in-plane masses of the electron, light- and heavy-hole are similar to those commonly accepted for motion along the growth orz-axis, i.e. 0.11, 0.15 and 0.45, respectively. The implications of these effective masses for exciton binding energies are discussed.     

High density photoluminescence induced by laser pulse excitation in InSe under pressure

Abstract

We report on high density photoluminescence (HDPL) measurements in undoped indium selenide under pressure at 300 K. Direct electron-hole plasma (DEHP) stimulated emission, induced by high density excitation, has been observed in InSe from room pressure up to 5.1 GPa. Spontaneous and stimulated emission bands observed in the spectra have been analyzed within the framework of the band gap renormalization theory (BGR) in a multi-valley scenario. The pressure coefficients of the spontaneous and stimulated emission bands have led us to attribute these bands to transitions from different minima in the conduction band, which show different renormalization energies determined by the effective masses and electron densities in each valley. Under high excitation, the direct to indirect crossover is shown to occur at a lower pressure than that observed in absorption measurements, as a result of the different renormalization energies of each transition.     

Identification of the transition responsible for the visible emission in ZnO using quantum size effects

The emission properties of suspensions of nanocrystalline ZnO particles with different particle sizes were studied. Two emission bands were observed, one being an exciton emission and the other the visible emission of ZnO. The energy of both emissions depends on the particle dimensions due to size quantization. A linear relationship between the energetic maxima of the two emission bands is found. Because of the difference in effective masses of electrons and holes in ZnO, the slope of the linear relationship clearly indicates that the visible emission is due to the transition of an electron from the conduction band to a deep trap. The nature of the deep trap is also considered.     

The band structure of Pb1?xGexTe above and below the structural phase transition

Magneto-optical experiments are reported which demonstrate the influence of the structural phase transition in Pb_1–xGe_xTe (x<0.012) on the band structure. Cyclotron resonance has been observed both above and below T_c. Above T_c the band structure is similar to that of PbTe with four equivalent valleys at the L-point in both conduction and valence bands. At T_c a rhombohedral phase transition occurs and the valleys are split into a singly degenerate (T) valley and three equivalent (L) valleys. The effective masses and relative band-edge energies for the different types of valley are deduced.     

First-principles investigation of electronic structure,effective carrier masses,and optical properties of ferromagnetic semiconductor CdCr_2S_4

The electronic structures, the effective masses, and optical properties of spinel CdCr_2S_4 are studied by using the fullpotential linearized augmented planewave method and a modified Becke–Johnson exchange functional within the densityfunctional theory. Most importantly, the effects of the spin–orbit coupling(SOC) on the electronic structures and carrier effective masses are investigated. The calculated band structure shows a direct band gap. The electronic effective mass and the hole effective mass are analytically determined by reproducing the calculated band structures near the BZ center.SOC substantially changes the valence band top and the hole effective masses. In addition, we calculated the corresponding optical properties of the spinel structure CdCr_2S_4. These should be useful to deeply understand spinel CdCr_2S_4 as a ferromagnetic semiconductor for possible semiconductor spintronic applications.     

拓扑相MoS2电子结构及光学性质的第一性原理研究

基于密度泛函理论的第一性原理对二维拓扑相1T′-MoS₂和2M-MoS₂的电子结构、有效质量和光学性质进行研究,并将其与二维H-MoS₂进行对比分析.研究表明,电子有效质量大小关系为：2M-MoS₂22,空穴有效质量大小关系为：T′-MoS₂<2M-MoS₂2,但2M-MoS₂的空穴有效质量和T′-MoS₂相差不大,二者均适用于高性能电子器件.由于拓扑相1T′-MoS₂和2M-MoS₂均存在能带反转,导致带间相关性以及导带和价带的波函数重叠增强,进而光电流响应增强,二者的光学性质均优于H-MoS₂. 2M-MoS₂具有较大的吸收系数和光电导率,2M-MoS₂对红外光和紫外光有着优...