三维光子晶体典型结构完全禁带的最佳参数理论分析

基于平面波展开法，理论分析了晶格结构、填充率、介电常数比等因素对fcc，diamond，woodpile三种三维光子晶体典型结构完全禁带的影响.三种结构中，fcc结构由于高对称性导致的能级简并，只适用于密堆积排列的反蛋白石结构；diamond结构非常容易产生高带隙率的完全禁带，并且可以通过调节多项参数得到所需的完全禁带；woodpile结构参数调节范围比较宽，为实验制备带来方便.对于不同的三维光子晶体结构，随着介电常数比的增大，完全禁带的宽度和带隙率也会随着增大.还发现了一些以前未引起注意的现象. 关键词： 三维光子晶体 完全禁带 介电常数比 带隙率 平面波展开法     

Electronic structure of Si (111) interface between diamond and hexagonal phases

The electronic structure of the Si (111) interface between the diamond and hexagonal wurtzite structure is studied by first-principles LCAO method. No gap interfacial states or resonances are found; instead, the calculated density of states curve shows an oscillatory redistribution of electron states and a reduction of band gap of about 10%. It is concluded that the electronic structure of this interface can be approximated as the average of that of the bulk diamond and the hexagonal Si.     

Determination of band alignment between GaOx and boron doped diamond for a selective-area-doped termination structure

An n-GaO_x thin film is deposited on a single-crystal boron-doped diamond by RF magnetron sputtering to form the pn heterojunction. The n-GaO_x thin film presents a small surface roughness and a large optical band gap of 4.85 eV. In addition, the band alignment is measured using x-ray photoelectron spectroscopy to evaluate the heterojunction properties. The GaO_x/diamond heterojunction shows a type-II staggered band configuration, where the valence and conduction band offsets are 1.28 eV and 1.93 eV, respectively. These results confirm the feasibility of the use of n-GaO_x as a termination structure for diamond power devices.     

Semi-empirical lcao band structure calculation on the transition of diamond into the metallic state under pressure

The band structure for tetragonally distorted diamond is calculated by the Extended Hückel Theory. The indirect band gap of diamond shrinks with increasing strain and vanishes at e_zz = -0.17. This result is in very good agreement with high pressure experiments on diamond of Vereshchagin et al. as well as with theoretical results for the pressure-temperature phase diagram for diamond by Van Vechten.     

Quality enhancement and insertion loss reduction of a rectangular resonator by employing an ultra-wide band gap diamond phononic crystal

We report on an ‘in plane mode’ band gaps investigation of a novel diamond CRS (circle-rectangle-square) shaped holey phononic crystals in the desired operating frequency ranges. An ultra-wide band gap for diamond in the ‘in plane mode’ is observed. We also investigate an ultra-wide acoustic band gap for a finite one-dimensional (1D) diamond CRS phononic crystal (PnC) in the ‘out of plane mode’, and an ultra-wide acoustic band gap of a finite two-dimensional (2D) diamond CRS phononic crystal (PnC) in the ‘out of plane mode’ based on the FEA (Finite Element Analysis) method. We analyze that the transmission response of diamond in the length extension and width extension manner is more reasonable. Ultra-wide peak attenuations in the transmission spectra of a CRS shaped diamond phononic crystal successfully reveal the complete band gaps. The wide band gap of a CRS shaped diamond phononic crystal and the wide peak attenuation strongly agree in the same frequency region. It is analyzed that when a CRS-diamond phononic crystal is employed for MEMS resonators with different tether widths the quality Q of the resonators improved, and the energy losses decrease with extremely low insertion loss. In addition, it is observed that the vibrational displacement of a resonator is reduced by employing a diamond phononic crystal.     

Electronic properties of hydrogen- and oxygen-terminateddiamond surfaces exposed to the air

The electronic properties of hydrogen- and oxygen-terminated diamond surfaces exposed to the air are investigated by scanning probe microscopy (SPM). The results indicate that for the hydrogen-terminated diamond surface a shallow acceptor above the valence-band-maximum (VBM) appears in the band gap. However, the oxygen-terminated diamond film exhibits a high resistivity with a wide band gap. Based on the density-functional-theory, the densities of states, corresponding to molecular adsorbate in hydrogenated and oxygenated diamond (100) surfaces, are studied. The results show that the shallow acceptor in the band gap for the hydrogen-terminated diamond film can be attributed to the interaction between the surface C--H bonding orbitals and the adsorbate molecules, while for the oxygen-terminated diamond film, the interaction between the surface C--O bonding orbitals and the adsorbate molecules can induce occupied states in the valence-band.     

Structural and electronic properties of 9R diamond polytype

The electronic and structural properties of 9R diamond are studied by performing density functional (DFT) calculations, and compared with those of four other known polytypes (2H, 3C, 4H, and 6H). The calculated lattice constants, the unit cell energy, and the relative stability of these polytypes all agree well with the experimental sequence of diamond polytypes. It is found that the band gap of the cubic structure is considerably smaller than that of other polytypes. The trend of band gap increasing with the increase of hexagonality that has been found by others with other polytypes is not applicable to 9R polytype.     

各向异性金刚石结构的光子晶体

基于平面波展开法,理论分析了填充率、介质各向异性的程度对单轴金刚石结构三维光子晶体禁带的影响.结果表明,当填充率和介质各向异性取合适的值,单轴各向异性金刚石结构光子晶体存在着完全带隙.介质各向异性的引入使该晶体的带隙变窄甚至完全关闭.在各个布里渊区域里,带隙率和带隙宽度随介质各向异性程度的变化而变化.各向异性的引入为调整光子禁带提供了一种方法.     

Dynamic structure factor of diamond and LiF measured using inelastic X-Ray scattering

The dynamic structure factors S(q-->,omega) of diamond and LiF have been measured using inelastic x-ray scattering. The experimental data are compared to results of ab initio calculations, which take into account the interaction of the excited electron with the remaining hole. In diamond, the vicinity of the indirect band gap and its momentum dependence are studied. In LiF, a larger energy range, which covers the fundamental exciton, the plasmon, and several interband transitions, is investigated. Calculations and measurements agree quite well and emphasize the need to properly include the interaction of the excited electron in the conduction band with the hole in the valence band.     

Three-dimensional electromagnetic band-gap structure containing TiO2 fabricated by rapid-prototyping

Three-dimensional (3D) diamond structure electromagnetic band-gap (EBG) structures containing TiO₂ fabricated by rapid-prototyping (RP) technique were investigated. The simulations based on finite element method (FEM) were employed to model the band structures. The influence of aspect ratio on the band gap width was studied. The optimal band gap width EBGs were fabricated and investigated experimentally. Gel-casting together with RP technique were used in the fabrication. TiO₂ gel was cast into the diamond structure molds fabricated by RP method to obtain the green EBG structures. The transmission characteristics of the EBG structures were measured by transmission/reflection (T/R) methods using a vector network analyzer. Complete band-gap was observed in the transmission characteristics in the frequency from 11 GHz to 12 GHz, which agreed well with the simulation results.     

Many body effects in the electronic and optical properties of the (1 1 1) surface of diamond

The (1 1 1) face is the cleavage surface of diamond. Understanding its properties is very important for the growing technological interest on the chemistry of diamond surfaces. Within DFT the most stable reconstruction is the Pandey chain model, the atoms on the chain being neither buckled nor dimerised. However this geometry gives rise to a semi metallic band structure in contrast with experimental findings that show the presence of a gap ranging from 0.5 to 2 eV. Here we show that the same equilibrium geometry and thus the same metallic band structure is found relaxing the surface using screened exchange (sX) or Hartree-Fock (HF) functionals. We will discuss in detail how breaking the equivalence of the atoms on the chain affects the band structure and we will show that a buckling would yield a semiconducting surface, but is energetically unfavorable. A semiconducting character can be restored, within the equilibrium geometry, if quasiparticle corrections are carefully included within an iterative GW scheme. The result of the theoretical reflectance anisotropy spectra (RAS) at a DFT-RPA level are also presented and discussed. As expected, a strong anisotropy signal is found at low energies due to transitions between surface states inside the fundamental gap.     

New allotropic forms of carbon based on С<Subscript>60</Subscript> and С<Subscript>20</Subscript> fullerenes with specific mechanical characteristics

New allotropic forms of carbon based on С₆₀ and С₂₀ fullerenes are considered. The most stable carbon compounds are found using an evolution algorithm, and their crystal structure (X-ray diffraction spectra) and electron (band structure) and mechanical (moduli of elasticity, hardness) characteristics are studied. The carbon phase with the tetragonal symmetry with mechanical properties close to those of a diamond crystal and having a narrow band gap is found.     

硼氢协同掺杂Ib型金刚石大单晶的高温高压合成与电学性能研究

在压力6.0 GPa和温度1600 K条件下, 利用温度梯度法研究了(111)晶面硼氢协同掺杂Ib型金刚石的合成. 傅里叶红外光谱测试表明: 氢以sp³杂化的形式存在于所合成的金刚石中, 其对应的红外特征吸收峰位分别位于2850 cm^-1和2920 cm^-1处. 此外, 霍尔效应测试结果表明: 所合成的硼氢协同掺杂金刚石具有p型半导体材料特性. 相对于硼掺杂金刚石而言, 由于氢的引入导致硼氢协同掺杂金刚石电导率显著提高. 为了揭示硼氢协同掺杂金刚石电导率提高的原因, 对不同体系进行了第一性原理理论计算, 计算结果表明其与实验结果符合. 该研究对金刚石在半导体领域的应用有重要的现实意义.     

Diamond surfaces: familiar and amazing

Diamond is the only wide band gap representative of the elemental semiconductors, with a crystal structure identical to its more common relatives silicon and germanium. On first glance one might also expect similar surface properties in terms of reconstructions, surface states, and surface band diagrams. In part, this expectation is indeed fulfilled, but diamond also exhibits a number of unusual and potentially very useful surface properties. Particularly when the surface dangling bonds are saturated by monovalent hydrogen atoms, (donor-like) surface states are removed from the gap, the electron affinity changes sign and becomes negative, and the material becomes susceptible to an unusual type of transfer doping where holes are injected by acceptors located at the surface instead of inside the host lattice. These surface acceptors can in the simplest case be adsorbed molecules conveniently chosen by their electron affinity, but they can also be solvated ions within atmospheric water layers or electrolytes in contact with the hydrogenated diamond surface. The understanding of those phenomena requires in fact concepts of surface science, semiconductor physics, and electrochemistry, which makes the diamond surface a true ‘interdisciplinary’ research topic. PACS 68.35.-p; 73.20.-r; 73.25.+i     

氢、氧终端掺硼金刚石薄膜的电子结构

利用氢微波等离子体溅射和浓酸中沸煮方法分别制备了氢、氧终端掺硼金刚石薄膜.借助X射线光电子能谱及接触角检测对两种终端薄膜表面进行了分析，通过扫描探针显微镜研究了针尖和样品间的扫描隧道谱.结果表明，氢终端掺硼金刚石表面能带向上弯曲，在高于价带顶位置存在浅受主能级；氧终端表面能带向下弯曲，带隙较宽，带隙中不存在表面态.对两种终端金刚石薄膜的导电机理进行了讨论.     

氢、氧终端掺硼金刚石薄膜的电子结构

利用氢微波等离子体溅射和浓酸中沸煮方法分别制备了氢、氧终端掺硼金刚石薄膜.借助X射线光电子能谱及接触角检测对两种终端薄膜表面进行了分析,通过扫描探针显微镜研究了针尖和样品间的扫描隧道谱.结果表明,氢终端掺硼金刚石表面能带向上弯曲,在高于价带顶位置存在浅受主能级;氧终端表面能带向下弯曲,带隙较宽,带隙中不存在表面态.对两种终端金刚石薄膜的导电机理进行了讨论. 关键词： 氢终端 氧终端 掺硼金刚石薄膜 电子结构     

N离子注入对金刚石膜场发射特性的影响

不同剂量的N离子被注入到化学气相沉积金刚石膜内，研究了表面结构及场发射特性的变化.Raman谱和x射线光电子能谱分析表明，N离子的注入破坏了金刚石膜表面原有的sp3结构，并在膜内形成大量的sp2 C—C 和sp2 C—N 键.样品的场发射测试显示N离子的注入显著提高了金刚石膜场发射特性，膜的场发射阈值电场从注入前的18 V/μm下降到注入后的4 V/μm.金刚石膜场发射特性的提高归因于N离子注入后膜内sp2 C键含量的增加和体内缺陷带的形成，这些变化能改变膜的表面功函数，提高Feimi能级，降低电子隧穿表面的能量势垒. 关键词： 场致电子发射 N离子注入 金刚石膜 热丝化学气相沉积     

Electron-phonon renormalization of the direct band gap of diamond

We calculate from first principles the temperature-dependent renormalization of the direct band gap of diamond arising from electron-phonon interactions. The calculated temperature dependence is in good agreement with spectroscopic ellipsometry measurements, and the zero-point renormalization of the band gap is found to be as large as 0.6 eV. We also calculate the temperature-dependent broadening of the direct absorption edge and find good agreement with experiment. Our work calls for a critical revision of the band structures of other carbon-based materials calculated by neglecting electron-phonon interactions.     

MSR Studies in the Progress Towards Diamond Electronics

The recent development of device quality synthetic diamond dramatically increases the potential of diamond as a wide band gap semiconductor. A remaining obstacle is the lack of shallow n-type dopants. Molecular dopant systems have been shown theoretically to lead to the shallowing of levels in the band gap. Some of these systems involve defect-hydrogen complexes. This, and other phenomena, motivate the study of the chemistry and dynamics of hydrogen in diamond. Much information on this topic has been obtained from Muon Spin Rotation (MSR) experiments. These experiments view the muonium (Mu ≡ μ⁺ e ⁻) atom as a light chemical analogue of hydrogen. Data on isolated muonium in diamond is reviewed, and evidence on formation of N-Mu-N (a shallow dopant candidate), the trapping of Mu at B-dopants, and fast quantum diffusion of muonium are discussed.     

Superconductivity in heavily vacant diamond

Using first principle electronic structure calculations we investigated the role of substitutional doping of B, N, P, Al and vacancies (V) in diamond (X_αC_1-α). In the heavy doping regime, at about ∼1-6% doping an impurity band appears in the mid gap. Increasing further the concentration of the impurity substitution fills in the gap of the diamond host. Our first principle calculation indicates that in the case of vacancies, a clear single-band picture can be employed to write down an effective one band microscopic Hamiltonian, which can be used to further study various many-body and disorder effects in impurity band (super)conductors.