稀土元素(Y,La)掺杂ZnO的电子结构和光学性质

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了未掺杂ZnO和稀土(Y,La)掺杂ZnO体系的空间结构、能带、电子态密度与光学性质.结果表明,掺杂后体系的形成能减小,稳定性变强,带隙展宽,费米能级进入导带中,体系呈金属性,载流子发生简并,形成简并半导体.定性分析了掺杂后光学性质的变化. 关键词： 氧化锌 掺杂 第一性原理     

掺稀土元素(Y，La)的γ-Si3N4的电子结构和光学性质

采用基于密度泛函的平面赝势方法(PWP)和广义梯度近似(GGA)，计算了未掺杂和掺杂稀土(Y，La)的γ-Si₃N₄中N-Y(La)键的布居值和它们的键长、掺杂后能带结构和态密度.发现掺杂后的带隙要减小，并且可能形成新的半导体，这将为找到新的半导体提供一个方向.还进一步研究了掺杂稀土(Y，La)后的光学性质，掺杂后有更高的静态介电常数，可以作为新的介电材料和好的折射材料，这对于一定的光学元件有潜在的应用前景.     

氰基和氧改性的g-C3N4吸附氧气的第一性原理研究

采用第一性原理密度泛函理论模拟研究了氰基和氧改性的单层石墨相氮化碳（g-C3N4）结构模型、禁带宽度和态密度,以及氧气在其表面上的吸附行为。基于三种结构的态密度,讨论了其与禁带宽度变化的关系。基于氧气在g-C3N4、氰基改性g-C3N4和氧掺杂g-C3N4的吸附能和吸附后O-O键长,系统分析了氧气在其表面上的吸附行为。     

掺杂六角形石墨烯电子输运特性的研究

锯齿型和扶手椅型六角形石墨烯分别跨接在两Au电极上, 构成分子纳器件, 同时考虑对六角形石墨烯分别进行B, N和BN局部规则掺杂. 利用第一性原理方法, 系统地研究了这些器件的电子输运特性. 计算结果表明: B及BN掺杂到扶手椅型六角形石墨烯, 对其电流有较好的调控效应, 同时发现本征及掺杂后的锯齿型六角形石墨烯均表现为半导体性质, 且N及BN掺杂时, 表现出明显的负微分电阻现象, 特别是N掺杂的情况, 能呈现显著的负微分电阻效应, 这也许对于发展分子开关有重要应用. 通过其透射特性及掺杂诱发的六角形石墨烯电子结构的变化, 对这些结果的内在原因进行了说明.     

Simple theory of the density-of-states function in heavily doped non-linear optical and optoelectronic materials

We study theoretically the dispersion relation of the conduction electrons and the corresponding density-of-state (DOS) function in heavily doped non-linear optical, tetragonal, III–V, ternary and quaternary materials forming band tails. It has been found, taking CdGeAs₂, Cd₃As₂, InAs, In_1−xGa_xAs_yP_1−y lattice matched to InP and Hg_1−xCd_xTe as examples of the aforementioned materials that the complex nature of the energy spectrum, the oscillatory DOS for the negative values of the energy and the creation of a new forbidden zone is due to the presence of the crystal field splitting constant, the anisotropic effective electron mass and the anisotropic spin–orbit splitting for the tetragonal and non-linear optical materials and because of the interaction of the impurity atoms in the tails with the spin–orbit splitting of the valence bands for the other compounds. Analytically, the presence of non-removable poles in the dispersion relation of the undoped material creates the complex energy spectrum for the corresponding heavily doped sample and the solution of the Boltzmann transport equation will introduce new physical ideas and new experimental findings under different external conditions. The results of the perturbed III–V semiconductors whose unperturbed energy band structures are defined by the two band model of Kane and that of parabolic energy bands are special cases of our generalized analysis and no oscillations in the DOS are found in the aforementioned cases. The well-known results of the DOS for all materials in the absence of doping have also been obtained from the theoretical analysis under certain limiting conditions. This compatibility is the indirect test of our generalized formalism.     

N-M(Cd,Mg)共掺闭口氧化锌纳米管场发射第一性原理研究

采用基于密度泛函理论的第一性原理计算方法, 分别研究了N掺杂和N-M(Cd, Mg)共掺(9, 0)型闭口氧化锌纳米管(ZnONT)的几何结构和场发射性能.结果表明: N原子能够提高体系帽端结构的稳定性; 随外加电场增强, 体系的态密度向低能方向移动, 最高占据分子轨道(HOMO)-最低未占据分子轨道(LUMO)能隙及有效功函数变小, 电荷向帽端聚集程度愈高. 体系态密度/局域态密度, HOMO/LUMO, 能隙及Mulliken电荷分析一致表明, N-Cd共掺可提高ZnONT的场发射性能, N-Mg共掺反而抑制其电子发射. 关键词： 第一性原理 ZnO纳米管 场发射 共掺杂     

Mn掺杂GaN稀磁半导体的电磁特性研究

采用基于密度泛函理论的第一性原理平面波超软赝势法计算了不同浓度Mn掺杂GaN（Ga1-xMnxN, x=0.0625和0.1250）的晶格常数、能带结构和态密度,分析比较了掺杂前后GaN的电子结构和磁性。结果表明：Mn掺入后体系仍为直接带隙半导体,带隙宽度随Mn含量的增加逐步增大。Mn掺杂GaN均使得N 2p与Mn 3d轨道杂化,产生自旋极化杂质带,自旋向上的能带占据费米面,掺杂后的Ga1-xMnxN表现为半金属铁磁性,适合自旋注入;随着Mn掺杂浓度的增加,体系的半金属性有所增强。     

Mn掺杂GaN稀磁半导体的电磁特性研究

采用基于密度泛函理论的第一性原理平面波超软赝势法计算了不同浓度Mn掺杂GaN(Ga1-xMnxN,x=0.0625和0.1250)的晶格常数、能带结构和态密度,分析比较了掺杂前后GaN的电子结构和磁性.结果表明:Mn掺入后体系仍为直接带隙半导体,带隙宽度随Mn含量的增加逐步增大.Mn掺杂GaN均使得N2p与Mn3d轨道杂化,产生自旋极化杂质带,自旋向上的能带占据费米面,掺杂后的Ga1-xMnxN表现为半金属铁磁性,适合自旋注入;随着Mn掺杂浓度的增加,体系的半金属性有所增强.     

第一性原理研究掺杂及未掺杂(TiO2)3团簇的电子性质

为了研究金属掺杂团簇时带隙的变化趋势，本文用Cr, Mo, V, Nb四种元素掺杂 (TiO2)3团簇，并用密度泛函理论下的广义梯度近似（GGA）方法计算。不同掺杂位置的结果表明最好的掺杂位置是3-配位的钛位置。所有掺杂后(TiO2)3团簇的HOMO-LUMO带隙都要比未掺杂时要小，对应高能区态密度峰值左移0.1eV；HOMO的电子云分布主要占据了氧原子的位置，当掺杂团簇被激发时，电子从末端氧原子位置跃迁到掺杂原子。此外，我们进一步的计算表明Cr和Mo是降低(TiO2)3团簇带隙较好的掺杂元素。为了进一步的研究掺杂(TiO2)3团簇的性质以及它在光催化，清洁能源等方面的应用，还需要我们进行实验和理论相结合的研究。     

第一性原理研究掺杂及未掺杂(TiO2)3团簇的电子性质

为了研究金属掺杂团簇时带隙的变化趋势,本文用Cr, Mo, V, Nb四种元素掺杂 (TiO2)3团簇,并用密度泛函理论下的广义梯度近似（GGA）方法计算。不同掺杂位置的结果表明最好的掺杂位置是3-配位的钛位置。所有掺杂后(TiO2)3团簇的HOMO-LUMO带隙都要比未掺杂时要小,对应高能区态密度峰值左移0.1eV;HOMO的电子云分布主要占据了氧原子的位置,当掺杂团簇被激发时,电子从末端氧原子位置跃迁到掺杂原子。此外,我们进一步的计算表明Cr和Mo是降低(TiO2)3团簇带隙较好的掺杂元素。为了进一步的研究掺杂(TiO2)3团簇的性质以及它在光催化,清洁能源等方面的应用,还需要我们进行实验和理论相结合的研究。     

On the origin of exciton formation in dye doped Alq3 OLEDs

Electrically Detected Magnetic Resonance (EDMR) was used to investigate the influence of dye doping on spin-dependent exciton formation in aluminum (III) 8-hydroxyquinoline (Alq₃) based Organic Light Emitting Diodes (OLEDs) with different device structures. 4-(dicyanomethylene)-2-methyl-6-{2-[(4-diphenylamino)-phenyl]ethyl}-4H-pyran (DCM-TPA) and 5,6,11,12-tetraphenylnaphthacene (Rubrene) were used as dopants. Results at room temperature show significant differences on the EDMR spectra (g-factor and linewidth) of doped and undoped devices. Signals from DCM-TPA and Rubrene dye doped OLEDs showed strong temperature dependence, with signal intensity increasing by 2 orders of magnitude below 200 K for DCM-TPA dye doped OLEDs and increasing by ～1 order of magnitude below 225 K for the Rubrene dye doped device, while undoped devices shows almost no temperature dependence. By adding a “spacer” layer of undoped Alq₃ at the recombination zone, changes in bias voltage were used to shift the recombination from doped to undoped region and correlate that with changes in the EDMR spectrum. Our results are indicating that charge trapping on the dopant followed by recombination is the main mechanism of light emission in the investigated devices.     

Fe3O4P型掺杂对有机电致发光器件性能的提高

将金属氧化物Fe3O4在空穴传输材料中进行P型掺杂并制作有机电致发光器件,使器件的开启电压由5 V降至2.5 V;20 mA/cm2电流密度下的功率效率由1.2 lm/W提高到2.0 lm/W;10 V下的亮度由1 680cd/m2提高到30 590 cd/m2.紫外-可见-红外吸收光谱及紫外光电子能谱的测试分析结果表...     

First principles study on the structural, electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX （X=S, Se, Te）

The electronic and optical properties of zincblende ZnX（X=S, Se, Te） and ZnX：Co are studied from density functional theory （DFT） based first principles calculations. The local crystal structure changes around the Co atoms in the lattice are studied after Co atoms are doped. It is shown that the Co-doped materials have smaller lattice constant （about 0.6%-0.9%）. This is mainly due to the shortened Co-X bond length. The （partial） density of states （DOS） is calculated and differences between the pure and doped materials are studied. Results show that for the Co-doped materials, the valence bands are moving upward due to the existence of Co 3d electron states while the conductance bands are moving downward due to the reduced lattice constants. This results in the narrowed band gap of the doped materials. The complex dielectric indices and the absorption coefficients are calculated to examine the influences of the Co atoms on the optical properties. Results show that for the Co-doped materials, the absorption peaks in the high wavelength region are not as sharp and distinct as the undoped materials, and the absorption ranges are extended to even higher wavelength region.     

Doping variation of orbitally induced anisotropy in the electronic structure of La1-xSrxVO3

The variation of anisotropic charge dynamics in the course of a filling-control insulator-metal transition (IMT) in La(1-x)Sr(x)VO3 has been investigated by measurements of optical conductivity spectra with the focus on the role of the t(2g)-orbital degree of freedom. The orbitally induced anisotropic feature of the Mott-gap excitation as well as of the doping-induced midinfrared excitation is suppressed with increasing x, and instead the isotropic and incoherent dynamics of the doped hole dominates over the low-energy excitation near and above the IMT point.     

共轭低聚物中光生分子间电荷转移态的第一性原理研究

本文基于第一性原理中的Heyd-Scuseria-Ernzerh方法研究了单层In_1-xGa_xN的电子结构和光学性质.计算得到单层In_1-xGa_xN的能带结构和态密度（DOS）,发现随着掺杂比例的变化,体系带隙的变化范围是1.8~3.8 eV,表明通过Ga的掺杂可以实现体系带隙值的调节.并且还研究了单层In_1-xGa_xN的介电函数,折射率和吸收系数等光学性质,结果表明随着Ga掺杂浓度的增加,介电函数谱的主峰和吸收谱发生了显著的蓝移.此外,基于能带结构和态密度图谱,对单层In_1-xGa_xN的光学性质进行分析,预测这种材料独特的光学性质在纳米电子学和光学器件中会有广泛的应用.     

用SCLC法研究低k多孔SiO2:F薄膜的隙态密度

用溶胶-凝胶法制备了低k多孔SiO₂:F薄膜，用空间电荷限制电流法(SCLC)研究了多孔SiO₂:F薄膜中的隙态密度以及掺F量对隙态密度的影响，得到了平衡费米能级附近的隙态密度约为7×10¹⁵cm^-3·eV^-1，以及带隙中隙态随能量的分布. 并对造成隙态的主要原因也进行了讨论.     

Modelling the effects of nitrogen doping on the carbon nanofiber growth via catalytic plasma‐enhanced chemical vapour deposition process

An analytical model is developed to describe the effects of nitrogen doping on the growth of the carbon nanofibers (CNFs) and to elucidate the growth mechanism of nitrogen‐contained carbon nanofibers (N‐CNFs) on the catalyst substrate surface through the plasma‐enhanced chemical vapour deposition (PECVD) process. The analytical model accounts for the charging of CNFs, kinetics of all plasma species (electrons, ions, and neutrals) in the reactive plasma, generation of carbon species on the catalyst nanoparticle surface due to dissociation of hydrocarbons, CNF growth due to diffusion and precipitation of carbon species, and various other processes. First‐order differential equations have been solved for glow discharge plasma parameters for undoped CNFs (CNF growth in C₂H₂/H₂ plasma) and nitrogen‐doped CNFs (N‐CNF growth in C₂H₂/NH₃ plasma). Our investigation found that nitrogen‐doped CNFs exhibit lower tip diameters and smaller heights compared to the undoped CNFs. In addition, we have estimated that nitrogen‐doped CNFs have more enhanced field emission characteristics than the undoped CNFs. Moreover, we have also observed that N‐CNFs' growth rate increases and tip diameter decreases as the C₂H₂/NH₃ gas ratio decreases. The theoretical results of the present investigation are consistent with the existing experimental observations.     

Polarity Reversal of Terahertz Electric Field from Heavily p-Doped Silicon Surfaces

Above-band-gap optical excitation of electron-hole pairs screens the doping-induced surface electric field and generates terahertz(THz) pulses via free-carrier transport. THz emission from a heavily doped silicon surface is much weaker than that of lightly doped samples. A polarity reversal of the THz electric field is observed in heavily doped p-type silicon, indicating that the doping related and carrier induced surface electric fields oppose each other. By comparing the penetration depth of the excitation laser with the thickness of the depletion layer for the doped silicon, it is shown that competition between diffusion and drift current causes the polarity reversal.     

Multiphonon resonant Raman scattering in N‐doped ZnO

Multiphonon resonant Raman scattering in N‐doped ZnO films was studied, and an enhancement of the resonant Raman scattering process as well as longitudinal optical (LO) phonon overtones up to the sixth order were observed at room temperature. The resonant Raman scattering intensity of the 1LO phonon in N‐doped ZnO appears three times as strong as that of undoped ZnO, which mainly arises from the defect‐induced Raman scattering caused by N‐doping. The nature of the 1LO phonon at 578 cm⁻¹ is interpreted as a quasimode with mixed A₁ and E₁ symmetry because of the defects formed in the ZnO lattice. In addition, the previously neglected impurity‐induced two‐LO‐phonon scattering process was clearly observed in N‐doped ZnO. Copyright © 2009 John Wiley & Sons, Ltd.     

Effect of thermal annealing on ohmic contacts properties of undoped and Si-doped AlxGa1−xN on Si (1 1 1) substrate grown by PA-MBE

In this work, we study the ohmic contact properties of titanium (Ti)/aluminum (Al) bi-layer contacts on undoped and n-type doped Al_xGa_1−xN grown on silicon (1 1 1) substrates by radio frequency nitrogen plasma-assisted molecular beam epitaxy (PA-MBE). The electrical stability of the contacts at various annealing temperatures of 400, 500, 600 and 700 °C were investigated. Specific contact resistivity was determined using transmission line method (TLM) and current–voltage (I–V) measurements. The results reveal that the bi-layer scheme was sensitive to the change of annealing temperatures and annealing time. The optimal value of specific contact resistivities was obtained at annealing temperature of 600 °C for both samples. However, the values of n-type doped sample exhibited better results compared with the undoped sample.