A planar carbon allotrope with linear bipentagon-octagon and hexagon arrangement

A two-dimensional (2D) metallic carbon allotrope is proposed, which consists of linearly aligned bipentagon-octagon and hexagon rings in a planar sheet. The relatively high percentage of hexagon and the regular arrangement of the polygons make it energetically more favorable than most of other predicted 2D carbon allotropes. Phonon dispersions without negative frequencies also indicate its stability. Electronic structure calculations show that its metallic nature is mainly due to the atoms shared by the pentagon, hexagon and octagon. Its lattice thermal conductivity is only about one fifth of that of graphene. Armchair- and zigzag-edged nanoribbons of this structure are also studied. The former is metallic while the latter has a small band gap due to the spin-polarized edge states. The appropriate band gap and the significantly reduced thermal conductivity suggest potential applications in thermoelectricity.     

Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

The structures of Pt clusters on nitrogen-,boron-,silicon-doped graphenes are theoretically studied using densityfunctional theory.These dopants(nitrogen,boron and silicon) each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form.The formation energy of the silicon-graphene system is lower than those of the nitrogen-,boron-doped graphenes,indicating that the silicon atom is easier to incorporate into the graphene.All the substitutional impurities enhance the interaction between the Pt atom and the graphene.The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen-and boron-doped graphenes.The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size.The stable structures of Pt clusters on the doped-graphenes are dimeric,triangle and tetrahedron with the increase of the Pt coverage.Of all the studied structures,the tetrahedron is the most stable cluster which has the least influence on the planar surface of doped-graphene.     

Charge transfer between alkali cluster ions and atoms in the 1 to 10 keV collisional energy range

The cross-sections for collisional charge transfer between singly charged free clusters M _n ⁺ (M = Li, Na; n=1...50) and atomic targets A (cesium, potassium) have been measured as a function of collisional relative velocity in laboratory energy range 1–10 keV. For each cluster size, the experimental values of the charge transfer cross-section are fitted with an universal parametric curve with two independent parameters and v_m, the maximum cross-section and the corresponding velocity. For small size clusters (), the characteristic parameters show strong variations with the number of atoms in the cluster. Abrupt dips observed for n=10 and n=22 are attributed to electronic properties. Charge transfer patterns observed for various collisional systems present similarities, which appear more sensitive to cluster quantum size effects than to collision energy defects. In their whole, the and v_m parameters show differences in both their size evolution and their absolute values discussed in term of projectile and target electronic structures. Received 13 April 2000 and Received in final form 29 June 2000     

Effects of lanthanides doping on the optical properties of graphene/WSe2 heterostructure based on ab-initio calculations

Based on the density functional theory, we discussed the electronic and optical properties of graphene/ WSe₂ (GW) heterostructure after lanthanides doping. Red shift appears and the optical parameter values are improved in the low energy region after the lanthanides are doped. Different doping types are also discussed. In the case of single doping, substitute Yb atom on W site will improve the peak values of the optical parameters greatly. In the case of co-doping, it is found that the effect will be more obvious when the two doped lanthanide atoms are located in the second neighboring positons. These results suggest that lanthanides doping does adjust the electronic structure and improve the optical properties of GW heterostructures, which providing useful guidance for the design of novel optical nanodevices based on two-dimensional materials.     

Synthesis and characterization of ZrO2/MnO2/carbon clusters nanocomposite materials

Nano-sized ZrO₂/MnO₂/carbon clusters composite materials has been successfully obtained by the calcination of a Zr(acac)₄/Mn(acac)₃/epoxy resin complex under an oxygen atmosphere. The compositions of the resulting composite materials were determined using inductively coupled plasma (ICP) spectroscopy, elemental analysis and surface characterization by X-ray diffraction (XRD), scanning electron microscopy and transmission electron microscopy (TEM). The ultraviolet–visible (UV–VIS), X-ray photoelectron spectra (XPS) and electron spin resonance (ESR) spectra of the composites were also measured. ESR spectral examinations suggest the possibility of an electron transfer in the process of MnO₂ → carbon clusters → ZrO₂. The visible light-responsive oxidation–reduction ability of the calcined material was also investigated.     

第一性原理计算N掺杂对InNbO_4电子结构的影响

宽带隙(3.83 e V)半导体光催化材料InNbO_4在紫外光作用下具有分解水和降解有机物的性能.最近实验发现了N掺杂InNbO_4具有可见光下分解水制氢的活性.为了从理论上解释这一实验现象,本文采用基于密度泛函理论的第一性原理计算了N掺杂对InNbO_4的能带结构、态密度和光学性质的影响.分析能带结构可得,N掺杂后在InNbO_4的价带(O 2p)上方形成N 2p局域能级,导致电子跃迁所需的能量减小.吸收光谱表明,N掺杂后InNbO_4的光吸收边出现了红移,实现了可见光吸收.     

第一性原理计算N掺杂对InNbO4电子结构的影响

宽带隙（3.83 eV）半导体光催化材料InNbO4在紫外光作用下具有分解水和降解有机物的性能。最近实验发现了N掺杂InNbO4具有可见光下分解水制氢的活性。为了从理论上解释这一实验现象,本文采用基于密度泛函理论的第一性原理计算了N掺杂对InNbO4的能带结构、态密度和光学性质的影响。分析能带结构可得,N掺杂后在InNbO4的价带（O 2p）上方形成N 2p局域能级,导致电子跃迁所需的能量减小。吸收光谱表明,N掺杂后InNbO4的光吸收边出现了红移,实现了可见光吸收。     

Effect of surface ZnO coatings on oxidation and thermal stability of zinc films

The effect of thin ZnO coatings grown on Zn films on further oxidation and thermal stability of Zn films deposited on Mo(110) substrate was in situ investigated under ultrahigh vacuum by photoelectron spectrometries and low-energy electron diffraction. The results indicated that ZnO layers formed by oxidizing Zn films had at least a thickness of 3–5 monolayers. Further oxidation of Zn films was confined by as-formed ZnO coatings due to a surface passivation. It was of advantage to explain the difficulty in growing low oxygen-deficient ZnO films. The surface ZnO coatings strongly enhanced the thermal stability of Zn films, which was useful for understanding the underlying application of Zn/ZnO materials, such as Zn/ZnO nanocables with Zn core and ZnO shell.     

Influences of Al doping on the electronic structure of Mg(0001) and dissociation properties of H2

By using the density functional theory method, we systematically study the effects of the doping of an Al atom on the electronic structures of the Mg(0001) surface and on the dissociation behaviors of H₂ molecules. We find that for the Al-doped surfaces, the surface relaxation around the doping layer changes from expansion of a clean Mg(0001) surface to contraction, due to the redistribution of electrons. After doping, the work function is enlarged, and the electronic states around the Fermi energy have a major distribution around the doping layer. For the dissociation of H₂ molecules, we find that the energy barrier is enlarged for the doped surfaces. In particular, when the Al atom is doped at the first layer, the energy barrier is enlarged by 0.30 eV. For different doping lengths, however, the dissociation energy barrier decreases slowly to the value on a clean Mg(0001) surface when the doping layer is far away from the top surface. Our results well describe the electronic changes after Al doping for the Mg(0001) surface, and reveal some possible mechanisms for improving the resistance to corrosion of the Mg(0001) surface by doping of Al atoms.     

掺杂浓度对硅锥阴极特性的影响

基于漂移扩散模型和量子理论中的WKB方法,用数值模拟方法分析了材料掺杂浓度对硅锥阴极场致发射特性及工作状态的影响,结果表明,硅锥阴极单纯的场致发射IemitE特性受硅材料掺杂浓度的影响很小.但低掺杂硅锥阴极顶端的电位随发射电流增大而明显上升.锥体上电位变化可以等效为一个与锥体形状与掺杂相关的串联电阻的作用,这一电阻对单尖发射电流有负反馈作用.另外,在常规的工作状态下,硅锥阴级的温升并不严重.这些结果可以作为硅锥阴极设计的参考. 关键词： 硅 掺杂 场致发射     

Thermal conductivity and thermal rectification in carbon nanotubes with geometric variations of doped nitrogen: Non-equilibrium molecular dynamics simulations

The thermal conductivity of carbon nanotubes with geometric variations of doped nitrogen is investigated. The phenomenon of thermal rectification shows that the heat transport is preferably in one direction. The asymmetric heat transport of the triangular single-nitrogen-doped carbon nanotubes (SNDCNTs) is larger than that of the parallel various-nitrogen-doped carbon nanotubes (VNDCNTs).     

Significant improvement of OLED efficiency and stability by doping both HTL and ETL with different dopant in heterojunction of polymer/small-molecules

This paper reports that the polymer/organic heterojunction doped light-emitting diodes using a novel poly-TPD as hole transport material and doping both hole transport layer and emitter layer with the highly fluorescent rubrene and DCJTB has been successfully fabricated. The basic structure of the heterostructure is PTPD/Alq₃. When hole transport layer and electron transport layer are doped simultaneously with different dopant, the electroluminescence quantum efficiencies are about 3 times greater than that of the undoped device. Compared with undoped device and conventional TPD/Alq₃ diode, the stability of the doping device is significantly improved. The process of emission for doped device may include carrier trapping as well as F\"{o}rster energy transfer.     

Modulating doping and interface magnetism of epitaxial graphene on SiC(0001)

On the basis of first principles calculations, we report that the type and density of charge carriers of epitaxial graphene on Si C(0001) can be deliberately controlled by decorating the buffer layer with specific atoms(i.e., F, Cl, O, or N). More importantly, a fine tuning of the doping behavior from intrinsic n-type to charge neutrality to p-type and interface magnetism is achieved via increasing the doping concentration of F atoms on the buffer layer. Our results suggest an interesting avenue to the application of epitaxial graphene in nanoscale electronic and spintronic devices.     

Effect of 3.7 at% F doping on the atomic structure and reducibility of CeO2(111) surface: A first principles calculation

Density functional theory calculations was conducted to clarify effect of fluorination on the reducibility of CeO₂ polishing powder. The atomic structure and O vacancy formation energy of F-doped CeO₂(111) surface were systematically calculated, and electronic structure was also analyzed to understand the calculation results. It showed that the CeO_1.963(111) surface needs absorb 7.853 eV to be reduced further, so it is difficult to generate the second O vacancy (V₂). After fluorination, the first O vacancy (V₁) in CeO_1.926F_0.037(111) surface caused adjacent atoms to move significantly, and O vacancy formation energy decreased to 2.913 eV, which promoted the formation of V₂. Moreover, electronic structure calculation also showed that the interaction between O2p and Ce4f5d orbits was enhanced in reduced CeO_1.963(111) surface, which hindered the formation of V₂. The F2p orbit in CeO_1.926F_0.037(111) surface moved towards the low energy level, V₁ made the reduced surface stable and promoted the formation of V₂.     

砷化镓离子团簇的稳定性研究

采用全势能线性糕模轨道分子动力学方法，详细研究了砷化镓离子团簇Ga_nAs_n(n=4，5，6)的几何结构和稳定性.分别找到了这些离子团簇的最低能量结构，通过计算发现这些结构明显不同于中性团簇的基态结构.还发现离子团簇的其他稳定结构与对应的中性结构相比也有较大的结构畸变.在这些砷化镓离子团簇中，相对于砷原子而言，镓原子更容易处在帽原子的位置上. 关键词： 离子团簇 基态结构 稳定性     

First-principles study of the effect of heavy Ni doping on the electronic structure and absorption spectrum of wurtzite ZnO

The band structures, densities of states and absorption spectra of pure ZnO and two heavily Ni doped supercells of Zn_0.9722Ni_0.0278O and Zn_0.9583Ni_0.0417O have been investigated using the first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory. The calculated results showed that the band gap is narrowed by Ni doping in ZnO; this, is because the conduction band undergoes a greater shift toward the low-energy region than the valence band and because heavier doping concentrations lead to, narrower band gaps. Moreover, the optical absorption edge exhibits a redshift due to the narrowing of the band gap. Heavier doping concentrations leads to more significant redshifts, which is in agreement with the experimental results.     

Effect of electron and hole doping on magnetic properties of zinc-blende SrC and BaC from first principles

First-principles density functional calculations are employed to investigate the effect of electron and hole doping on the equilibrium geometric, magnetic and electronic structure of hypothetical SrC and BaC compounds with the zinc-blende (ZB) crystal structure. Magnetic moments, lattice constants and orbital populations are calculated as a function of doping level. The calculations predict that the geometric, magnetic properties and electronic structure of these compounds are changed drastically upon electron and hole doping.     

Novel attributes in the performance and scaling effects of carbon nanotube field-effect transistors with halo doping

In this paper, we performed a comprehensive scaling study of a carbon nanotube field-effect transistor (CNTFET) with halo doping (HD) using self-consistent and atomistic scale simulations. Our simulation results demonstrate that drain induced barrier lowering (DIBL) diminishes in the HD-CNTFET due to a step in the potential of the CNT at the interface of p-doped and undoped regions in the channel. Also, the hot carrier effect minimizes with reduction of the peak of the electric field at the drain side of the HD-CNTFET. Moreover, the features of the HD-CNTFET can be controlled by the length and concentration engineering of the HD region. Leakage current, on–off current ratio and subthreshold swing improve with an increase of the length and concentration of the HD region, due to the increment of the threshold voltage and the barrier height of the p–n junction near the source. Therefore, this work can provide an incentive for further experimental exploration.     

磁场中碳纳米管电子结构的紧束缚法研究

利用石墨平面碳原子轨道作sp2杂化时π电子的紧束缚模型,对磁场中直状单层碳纳米管(SWNTs)的电子结构进行理论推导和分析。磁场对碳纳米管的波矢产生影响,从而使碳纳米管的电子结构及能隙均以磁通量子Φ0(=h/e)为周期随磁通量Φ周期性变化。