石墨烯能带中的重叠矩阵效应:Tight-Binding方法在模拟中的研究

采用紧束缚方法计算了石墨烯的价带(π)和导带(π*),考虑了非正交基矢下重叠矩阵效应,重叠积分参量s越小,导带越靠近费米面,而价带越远离费米面.在重叠积分参量s≤0.1时,基本保持了原子在实际空间中重叠所引起的能带的改变,太大(s=0.4)则会导致物理上失效.计算了石墨烯的能态密度,在费米面ε=0处(对应Dirac点)的能态密度为零,并且在Dirac点附近呈线性变化.     

含各向异性左手材料的一维Thue-Mores准周期结构的反射带隙

采用传输矩阵法,研究了由各向同性右手材料和各向异性左手材料组成的Thue-Morse准周期结构的反射带隙,分析了入射角、偏振和晶格比例缩放因子对反射带隙的影响.结果表明该结构存在一个全方向反射带隙,该带隙的宽度由TE模的低频带边缘和TM模的高频带边缘决定.当在该结构中插入一层缺陷时,在全方向带隙中出现一条缺陷模.对TE模,缺陷模的位置受入射角的影响很弱,而对TM模,缺陷模的位置随入射角的增大,向高频方向移动.     

双原子正方晶格光子晶体边界模式的光传输特性

利用平面波展开法,发现双原子正方晶格光子晶体中ΓM方向边界面存在着快慢两类边界模式,并且通过计算色散关系和电场分布研究了边界参量对这两类边界模式传输特性的影响.依据两种模式的色散关系,计算了群指数和群速度色散参量,结果表明边界参量的变化对第一类边界模式传输特性的影响较小,该模式的平均群指数始终维持在5.0左右;第二类边界模式与第一类模式明显不同,边界参量的变化能够有效地影响到这种模式的传输特性,该模式的最大平均群指数可达178左右.利用时域有限差分法记录了不同时刻电场强度在边界附近的分布及监测点处的电场幅度变化情况,结果表明,两类模式都能够被限制在边界附近并向前传播,时域有限差分法得到的群速度与平面波展开法的结果完全吻合.     

Prototype electrochromic device and dye sensitized solar cell using spray deposited undoped and ‘Li’ doped V2O5 thin film electrodes

Lithium (Li) (0–5 wt%) doped V₂O₅ thin films were spray deposited at 450 °C onto ITO substrates. Structural analysis using X-ray diffraction and Raman spectroscopy revealed orthorhombic phase of the films. In addition to the V₂O₅ phase, presence of VO₂ peaks due to high deposition temperature is also evident from structural and optical characterization. The non-stoichiometric nature of the films due to loss of the terminal O atom was confirmed from Raman spectroscopy. The direct band gap, indirect bandgap, and phonon energies were also calculated from optical studies. Different charge states of vanadium ions present in the film were identified from X-ray photoelectron spectroscopy study. Results from cyclic voltammetry experiments reflected significant differences between the undoped and Li doped V₂O₅ samples. Transport properties by Hall-effect measured at room temperature indicated significant increase in conductivity, carrier concentration and mobility of V₂O₅ thin films on doping with Li. A Dye Sensitized Solar Cell (DSSC) was fabricated using mobility enhanced 5 wt% Li doped V₂O₅ film as photoanode and its efficiency was found to be 2.7%. A simple electrochromic cell is fabricated using undoped V₂O₅ thin film to demonstrate the colour change.     

Microwave absorbing properties of Fe3O4–poly(3, 4‐ethylenedioxythiophene) hybrids in low‐frequency band

A facile method is proposed to obtain microwave absorbing materials (MAMs), which possess strong microwave absorption properties in low‐frequency range. By simply mechanical mixing, the obtained Fe₃O₄–poly (3,4‐ethylenedioxythiophene) (PEDOT) hybrids exhibit more excellent microwave absorbing properties than that of Fe₃O₄ or PEDOT individually. The analysis on the microwave absorbing properties of the Fe₃O₄–PEDOT hybrids indicates that the excellent microwave absorbing properties are ascribed to several factors, like the dielectric loss, the interface polarization, eddy current effect, natural ferromagnetic resonance, and the impedance as well as the thickness of the coating. The Fe₃O₄–PEDOT hybrids with appropriate mass ratios of PEDOT to Fe₃O₄ (represented by (PEDOT)/(Fe₃O₄)) show superior microwave absorbing property at low frequency. When the thickness is 4 mm, the reflection loss of the sample reached ?15.8 dB at 3.2 GHz with (PEDOT)/(Fe₃O₄) of 3 and ?31.4 dB at 4.5 GHz with (PEDOT)/(Fe₃O₄) of 2, respectively. The obtained Fe₃O₄–PEDOT MAMs will have a promising application in the practical industry and commerce affairs. Copyright © 2013 John Wiley & Sons, Ltd.     

Probing the Zintl–Klemm Concept: A Combined Experimental and Theoretical Charge Density Study of the Zintl Phase CaSi

The nature of the chemical bonds in CaSi, a textbook example of a Zintl phase, was investigated for the first time by means of a combined experimental and theoretical charge density analysis to test the validity of the Zintl–Klemm concept. The presence of covalent Si? Si interactions, which were shown by QTAIM analysis, supports this fundamental bonding concept. However, the use of an experimental charge density study and theoretical band structure analyses give clear evidence that the cation–anion interaction cannot be described as purely ionic, but also has partially covalent character. Integrated QTAIM atomic charges of the atoms contradict the original Zintl–Klemm concept and deliver a possible explanation for the unexpected metallic behavior of CaSi.     

Band‐Gap Manipulations of Monolayer Graphene by Phenyl Radical Adsorptions: A Density Functional Theory Study

Phenyl radical (Ph^.) adsorption on monolayer graphene sheets is used to investigate the band‐gap manipulation of graphene through density functional theory. Adsorption of a single Ph^. on graphene breaks the aromatic π‐bond and generates an unpaired electron, which is delocalized to the ortho or para position. Adsorption of a second radical at the ortho or para position saturates the radical by electron pairing and results in semiconducting graphene. Adsorption of a second radical at the ortho position (ortho–ortho pairing) is found to be more favorable than adsorption at the para position (ortho–para pairing), and the ortho–ortho pairing has stronger effects on band‐gap opening compared with ortho–para pairing. Adsorption of even numbers of Ph^. on graphene by ortho–ortho and ortho–para pairings, in general, increases the band gap. Our study shows promise of band‐gap manipulation in monolayer graphene by Ph^. adsorption, leading to potential wider applications of graphene.     

沉积温度对Cu_2O薄膜生长过程及光电性能的影响(英文)

以硫酸铜为铜源,采用一步化学浴沉积法制备出了晶粒尺寸可调的纳米晶Cu2O薄膜。通过X射线衍射、扫描电镜和紫外可见分光光度法研究了沉积温度对薄膜晶体结构、成核密度、晶粒尺寸、薄膜厚度和光电性能的影响。结果表明,当在60~90℃范围内调节温度时,能够很好地控制晶粒尺寸、薄膜厚度,并将禁带宽度控制在33~51 nm、392~556 nm和2.47~2.61 eV范围内;随着晶粒尺寸的减小,紫外可见光谱的吸收边有明显的蓝移。此外还对薄膜的生长过程,成核密度和颗粒尺寸变化的机理进行了讨论。     

Opening Band Gap of Graphene by Chemical Doping: a First Principles Study

Single atom chemically doped graphene has been theoretically studied by density functional theory. The largest band gap, 0.62 eV, appears in arsenic atom doped graphene, then 0.60 eV comes by the tin atom, whose deformations can neither be ignored. It is also found that oxygen and iron single atom embedded graphene can open band gap by 0.52 and 0.54 eV, respectively. Moreover, doping O atom shows little distortion and high stability by charge redistribution. The band gap of Fe doped graphene is opened by orbital hybridization. The other heteroatom doped results are a little inferior to them.