空位浓度对纤锌矿BN电子结构和光学性质影响的第一性原理研究

本文采用了第一性原理研究了空位缺陷纤锌矿BN的电子结构和光学性质.通过对能带结构、态密度分析发现：缺陷体系由于B、N的缺失,费米能级附近出现杂质能级.相较于本征体系,随着空位浓度增加,杂质能级变多,跃迁能量减小. N空位缺陷的纤锌矿BN态密度总体向低能区移动,且能级相较于B空位缺陷的纤锌矿BN明显增多.从复介电函数和光学吸收谱分析中发现,随着空位浓度的增加,缺陷体系纤锌矿BN在可见光区域的吸收逐渐增强.尤其是B₂₂N₂₄在可见光区域出现的吸收效果更好.     

金红石型TiO_2中四种点缺陷态研究

利用第一性原理计算方法研究了金红石型TiO_2中四种缺陷的电子态.这四种缺陷包括氧空位(O_v)、钛空位(Ti_V)、钛间隙(Ti_S)以及氧空位O_v与钛间隙态Ti_S共存态.氧空位的存在导致禁带内施主缺陷能级较浅,而深施主能级与Ti间隙态有关.预测了氧空位更倾向于与钛间隙结合,主要通过钛间隙态的3d电子部分转移到近邻近氧空位的部分形成O_V-Ti_S对缺陷.具有O_v、Ti_S或O_V-Ti_S缺陷的体系都出现间隙态,促进体系出现红外吸收.     

纤锌矿ZnO：Cu体系空位缺陷的电磁特性理论研究

ZnO:Cu体系具有p型导电性并出现室温铁磁性,但是对于其磁性来源还颇有争议.用Cu掺杂ZnO晶体容易增加空位缺陷产生的几率,从而使ZnO:Cu体系产生磁性.因此,本文采用基于密度泛函理论的第一性原理平面波超软赝势法对ZnO:Cu及其本征空位缺陷体系进行了理论研究,分别计算分析了ZnO:Cu超晶胞中相对Cu为近邻、次近邻、远近邻位置锌空位和氧空位的出现后体系的晶格结构、形成能、能带结构、态密度以及磁矩,以便准确合理地对其电磁特性进行判定.结果表明,ZnO:Cu远近邻VZn容易形成且其费米能级附近态密度较无缺陷体系增大,导电性增强;而含VO的缺陷体系禁带远远增大且变为间接带隙半导体,其费米能级处的态密度几乎不变或微弱减小,导电性无增强.Cu近邻VZn和VO的引入会导致ZnO:Cu掺杂系统的磁性相几乎或完全消失,但较远VO的出现无法显著改变磁性,较远VZn的出现使体系磁性增强.因此,在实验过程中要实现ZnO:Cu掺杂体系的良好电磁特性,应尽量避免Cu近邻VZn和VO的出现,而有效利用远近邻锌空位缺陷.     

HfO_2中影响电荷俘获型存储器的氧空位特性第一性原理研究

随着器件尺寸进一步等比例缩小,高k材料HfO2作为俘获层的电荷俘获型存储器展现了较好的耐受性和较强的存储能力,且工艺相对简单,与传统半导体工艺完全兼容,因此得到了广泛的研究.为研究HfO2中氧空位引入的缺陷能级对电荷俘获型存储器存储特性的影响,运用第一性原理计算分析了HfO2中的氧空位缺陷.通过改变缺陷超胞中的电子数模拟器件的写入和擦除操作,发现氧空位对电荷的俘获基本上不受氧空位之间距离的影响,而氧空位个数则影响对电子的俘获,氧空位数多,俘获电子的能力就强.此外,四价配位的氧空位俘获电子的能力比三价配位的氧空位大.态密度分析发现四价配位的氧空位引入深能级量子态数大,并且受氧空位之间的距离影响小,对电子的俘获概率大.结果表明,HfO2中四价配位的氧空位缺陷有利于改善电荷俘获型存储器的存储特性.     

氧化锌纳米线的紫外光耦合增强场电子发射特性

本文采用热化学气相沉积方法制备氧化锌纳米线阵列, 研究氧化锌纳米线阵列在紫外光辐照下的场电子发射特性. 实验结果表明, 在紫外光辐照下, 氧化锌纳米线场发射开启电压降低, 发射电流明显增大. 机理分析认为, 氧化锌纳米线紫外光增强的场发射源自场电子发射与半导体耦合作用, 紫外光激发价带电子跃迁到导带和缺陷能级使发射电子数量增加, 同时, 光生电子发射降低了发射材料表面的有效功函数, 从而显著增强场电子发射性能. 氧化锌纳米线具有紫外光耦合增强场电子发射特性, 在光传感、冷阴极平板显示和场发射电子源等方面具有潜在的应用价值.     

纳米ZnO薄膜可见发射机制研究

利用溶胶－凝胶法 （Sol-Gel）制备了纳米ZnO薄膜,获得了高强的近紫外发射室温下测量了样品的光致发光谱(PL )、吸收谱(ABS)、X射线衍射谱(XRD).X射线衍射(XRD)的结果表明：纳米ZnO薄膜呈多晶态,具有六角纤锌矿结构和良好的C轴取向;发现随退火温度升高,（002）衍射峰强度显著增强,衍射峰的半高宽（FWHM）减小、纳米颗粒的粒径增大.由吸收谱(ABS)给出了样品室温下带隙宽度为3.30 eV.在PL谱中观察到二个荧光发射带,一个是中心波长位于392 nm附近强而尖的紫带,另一个是519 nm附近弱而宽的绿带研究了不同退火温度样品的光致发光峰值强度的变化关系,发现随退火温度升高,紫带峰值强度增强、绿带峰值强度减弱,均近似呈线性变化.证实了纳米ZnO薄膜绿光发射主要来自氧空位(Vo)形成的浅施主能级与锌空位(VZn)形成的浅受主能级之间的复合,或氧空位(Vo)形成的深施主能级上的电子至价带顶的跃迁;紫带来自于导带中的电子与价带中的空位形成的激子复合.     

TiO_2缺陷结构电子性质的第一性原理计算

本文采用第一性原理研究了O空位缺陷、Ti空位缺陷TiO_2的能带结构、总态密度、吸收谱.通过研究发现:与TiO_2超胞结构的能带相比,O空位缺陷体系的价带与导带能量均向低能区域移动,费米能级与导带底交错,呈现出n型半导体,Ti空位缺陷的TiO_2的费米能级与价带顶部的能级交错,为p型半导体材料.对于O空位缺陷TiO_2总态密度与分波态密度在低能区的态密度则主要由O的3s、3p轨道贡献的能量,而在费米能附近的态密度则主要由Ti的4d轨道贡献能量;Ti空位缺陷的态密度总态密度仍然由O的3s、3p和Ti的4d轨道贡献的能量;同时分析吸收光谱发现峰值下移较多的是钛缺陷体系,其原因在于Ti缺陷结构中未成键电子的相互作用.     

ZnO粉末的直流电致发光特性研究

用溶胶凝胶法制备了几种ZnO粉末, 测量了它们的直流电致发光. 在样品中观察到了较强的绿带（556 nm）发射; 对十二胺处理的样品, 绿带发光强度最高可提高8倍, 十八胺处理的样品, 绿带发光强度最高可提高12倍. 在同电压下, 十八胺处理的ZnO的发光强度也较十二胺处理的ZnO的发光强度大1.5～2倍; 并在十二胺处理的样品中, 还观察到了强度较小的蓝光谱带（406 nm）. 在一定电压范围内, ZnO电致发光强度随直流电压增强而线性增强. 所得ZnO样品在2V/μm场强下起亮, 在测量的近1 h内, 发光强度稳定, 重复性好. 分析认为：406 nm处的蓝光谱带是由于VZn空位在禁带中（距离价带0.3 eV）形成缺陷能级, 从导带到价带跃迁的结果, 而556 nm处的绿色发射带是由ZnO中氧空位所导致.     

原子层沉积Al2O3/n-GaN MOS结构的电容特性

利用原子层沉积技术制备了具有圆形透明电 极的Ni/Au/Al₂O₃/n-GaN金属-氧化物-半导体结构, 研究了紫外光照对样品电容特性及深能级界面态的影响, 分析了非理想样品积累区电容随偏压增加而下降的物理起源. 在无光照情形下, 由于极长的电子发射时间与极慢的少数载流子热产生速率, 样品的室温电容-电压扫描曲线表现出典型的深耗尽行为, 且准费米能级之上占据深能级界面态的电子状态保持不变. 当器件受紫外光照射时, 半导体耗尽层内的光生空穴将复合准费米能级之上的深能级界面态电子, 同时还将与氧化层内部的深能级施主态反应. 非理想样品积累区电容的下降可归因于绝缘层漏电导的急剧增大, 其诱发机理可能是与氧化层内的缺陷态及界面质量有关的“charge-to-breakdown”过程. 关键词： 原子层沉积 2O₃/n-GaN')" href="#">Al₂O₃/n-GaN 金属-氧化物-半导体结构 电容特性     

光照对LaMnO_3/SrTiO_3中场效应的增强作用

钙钛矿镧锰氧化物具有电阻易被光电调控的特性,对以SrTiO_3(STO)为衬底的LaMnO_3(LMO)薄膜在不同外场作用下的电阻和晶体结构的变化规律进行了研究.通过实验发现光电协同作用会增强LMO/STO中的场效应:即在没有光照的情况下,样品的电阻态几乎不随门电压的改变而变化;在有光照的条件下,样品的电阻随会门电压的变化而显著变化.通过X射线衍射(XRD)方法测量STO衬底晶格随光照及门电压的变化规律,发现在光电共同作用下,STO的晶格会显著膨胀,暗示了光电协同作用增强了STO衬底中的铁电极化.根据XRD的结果,本文从微观上解释了LMO/STO异质结中光照对场效应增强的机理.     

Research on field emission mechanism of nano-structured carbon film

The field emission (FE) characteristics of nano-structrued carbon films (NSCFs) are investigated. The saturation behaviour of the field emission current density found at high electric field E cannot be reasonably explained by the traditional Fowler-Nordheim (F-N) theory. A three-region E model and the curve-fitting method are utilized for discussing the FE characteristics of NSCFs. In the low, high, and middle E regions, the FE mechanism is reasonably explained by a modified F-N model, a corrected space-charge-limited-current (SCLC) model and the joint model of F-N and SCLC mechanism, respectively. Moreover, the measured FE data accord well with the results from our corrected theoretical model.     

Combustion of ethanol fuel droplet in vertical direct current electric field

Flame is affected by an external electric field because it contains ions and electrons related to chemical reactions. On the other hand, the movement of ions and electrons affects the external electric field due to their charge. This paper reports the combustion experiments of ethanol droplets in vertical electric field with variable distance electrodes apparatus in order to discuss the change of the external electric field due to the existence of flame. From a one-dimensional steady-state analysis, if the electric field is changed spatially, its effect on combustion behavior is aligned with V²/L³ and not V/L, where V is the applied voltage between electrodes, and L is distance between the electrodes. The droplet is burned between the two horizontal parallel electrodes. The flame deformation and the electric current are characterized by various electrode distances, and respectively, applied voltages. The vertical electric field induces a body force downwards on the flame. The flame deforms downward in the electric field because the electric body force counters the natural buoyancy. The relation between the applied voltage and electrode distance is investigated when the flame becomes vertically symmetrical and the results show that the deformation is the function of V/L^1.5. This indicates that the change in the electric field should be considered to discuss the effect of an external electric field on combustion behavior. The experimental results are rearranged using εV²/L³ where ε is electric permittivity of air because its unit is N/m³ and it considered to be the representative electric body force. Although its application is limited, qualitatively it can help to explain the experimental results of a droplet combustion. In addition, the degree of electron attachment to neutral molecules is discussed to interpret our experimental results.     

Enhanced field emission characteristics of thin-Au-coated nano-sheet carbon films

This paper reports that the nano-sheet carbon films (NSCFs) were fabricated on Si wafer chips with hydrogen--methane gas mixture by means of quartz-tube-type microwave plasma chemical vapour deposition (MWPCVD). In order to further improve the field emission (FE) characteristics, a 5-nm Au film was prepared on the samples by using electron beam evaporation. The FE properties were obviously improved due to depositing Au thin film on NSCFs. The FE current density at a macroscopic electric field, E, of 9~V/μ m was increased from 12.4~mA/cm² to 27.2~mA/cm² and the threshold field was decreased from 2.6~V/μ m to 2.0~V/μ m for Au-coated carbon films. A modified F-N model considering statistic effects of FE tip structures in the low E region and a space-charge-limited-current effect in the high E region were applied successfully to explain the FE data of the Au-coated NSCF.     

电化学方法制备ZnO纳米颗粒掺杂类金刚石薄膜及其场发射性能研究

采用液相电化学沉积技术制备了ZnO纳米颗粒掺杂的类金刚石(DLC)薄膜, 研究了ZnO纳米颗粒掺杂对DLC薄膜场发射性能的影响. 利用X射线光电子能谱、透射电子显微镜、Raman光谱以及原子力显微镜分别对薄膜的化学组成、 微观结构和表面形貌进行了表征. 结果表明: 薄膜中的ZnO纳米颗粒具有纤锌矿结构, 其含量随着电解液中Zn源的增加而增加. ZnO纳米颗粒掺杂增强了DLC薄膜的石墨化和表面粗糙度. 场发射测试表明, ZnO纳米颗粒掺杂能提高DLC薄膜的场发射性能, 其中Zn与Zn+C的原子比为10.3%的样品在外加电场强度为20.7 V/μm时电流密度达到了1 mA/cm². 薄膜场发射性能的提高归因于ZnO掺杂引起的表面粗糙度和DLC薄膜石墨化程度的增加.     

Thickness-dependent of conduction mechanism and bias electric field modulation of transport properties for SrRuO3/PMN-PT heterostructures

Ultra-thin SrRuO₃ (SRO) films have been grown on ferroelectric and piezoelectric PMN-PT substrates. The structural properties of these films have been characterized by atomic force microscopy, x-ray diffraction and cross-sectional transmission electron microscopy. The nature of electric transport was analyzed in detail and the conduction mechanism of SRO films evolves through three regimes: from a three-dimensional (3D) metallic through a weakly localized to a strongly localized behavior as film thickness is reduced. The bias electric field modulations of transport properties and magnetic properties were explored for these films. We also demonstrate that ferroelectric (FE) domain switching induces a reversible tuning of the magnetic and electric properties in SRO/PMN-PT heterostructure. The FE domain switching in the substrate contributes to an in-plane strain that changes the spin exchange coupling in the SRO layer, and therefore results in a reversible resistance difference of up to 16%. This modulation effect on the electric properties by an electric field demonstrates great potential for the applications of all-oxides spintronics devices.     

Presheath in Fully Ionized Collisional Plasma in a Magnetic Field

The quasineutral presheath layer at the boundary of fully ionized, collisional, and magnetized plasma with an ambipolar flow to an adjacent absorbing wall was analyzed using a two fluid magneto‐hydrodynamic model. The plasma is magnetized by a uniform magnetic field B , imposed parallel to the wall. The analysis did not assume that the dependence of the particle density on the electric potential in the presheath is according to the Boltzmann equilibrium, and the dependence of the mean collision time τ on the varying plasma density within the presheath was not neglected. Based on the model equations, algebraic expressions were derived for the dependence of the plasma density, electron and ion velocities, and the electrostatic potential on the position within the presheath. The solutions of the model equations depended on two parameters: Hall parameter (β ), and the ratio (γ ), where γ = ZT_e /(ZT_e + T_i ), and T_e , T_i and Z are the electron and ion temperatures and ionicity, respectively. The characteristic scale of the presheath extension is several times r_i /β , where r_i is the ion radius at the ion sound velocity. The electric potential could have a non monotonic distribution in the presheath. The ions are accelerated to the Bohm velocity (sound velocity) in the presheath mainly near the presheath‐sheath boundary, in a layer of thickness ～r_i /β . The electric field accelerates the ions in the whole presheath if their velocity in the wall direction exceeds their thermal velocity. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

外场作用下蒽分子的激发特性研究

蒽(anthracene)具有良好的热稳定性以及较高的荧光量子产率的优点, 是最早用于研究有机发光器件(organic light-emitting device, OLED)的材料之一. 在本文中, 主要利用量子化学方法研究了不同外电场对蒽分子激发特性的影响规律. 首先采用密度泛函理论(density functional theory, DFT)在6-311G(d, p)基组水平上对蒽分子基态结构进行优化, 基于稳定基态结构, 利用含时密度泛函(time-dependent density functional theory, TDDFT)以及同一基组水平, 计算出蒽分子的前十个激发态的激发能、跃迁偶极矩、振子强度和紫外吸收光谱等数据. 然后以密度泛函B3P86方法优化出的不同外电场下蒽分子基态结构为基础, 使用TDDFT方法研究了不同外电场对蒽分子前线轨道能级和激发特性的影响规律. 结果显示, 无场时蒽分子在紫外区域234.50 nm处有一个较强的吸收峰, 对应基态电子跃迁至第5激发态吸收光子波长; 在外电场作用下, 蒽分子电子由基态跃迁到激发态的各项光谱参数均有显著变化, 加场后蒽分子的吸收光谱发生了红移, 由紫外波段移向了紫外–可见光波段, 与实验值相符合. 分子前线轨道的计算结果也表明蒽分子的最高占据轨道(highest occupied molecular orbital, HOMO)和最低未占据轨道(lowest unoccupied molecular orbital, LUMO)能量差值在不同电场下存在差异. 关键词： 蒽 外电场 激发特性     

Electric field effects on the linear and nonlinear intersubband optical properties of double semi-parabolic quantum wells

In this work, the effects of the electric field on the optical properties of the symmetric and asymmetric double semi-parabolic quantum wells (DSPQWs) are investigated numerically for typical GaAs/Al_xGa_1−xAs. Optical properties are obtained using the compact density matrix approach. Our calculations for the asymmetric DSPQW show that the resonant peak values of the total refractive index change and total optical absorption coefficient are maximum for a certain value of the applied electric field, due to the anti-crossing effect. However, for the symmetric DSPQW, the resonant peak values of these optical properties decrease monotonically with increasing the applied electric field. Also, our results indicate that a larger value of the optical rectification coefficient of the symmetric DSPQW can be induced by applying a small electric field.     

Study of frequency-modulated excitation of Rydberg potassium atoms by using B-spline

With the B-spline expansion technique and a model potential of the alkali atoms, the properties of frequency-modulated excitation of Rydberg potassium atoms in a static electric field and a microwave field are investigated by using the time-dependent two-level approach. We successfully reproduce the square wave oscillations in the low frequency, the stair step population oscillations in the intermediate frequency, and the multiphoton transitions in the high frequency with respect to the unmodulated Rabi frequency, which have been observed experimentally by Noel et al. [Phys. Rev. A 58 2265 (1998)]. Furthermore, we also numerically obtain the discretized Rabi oscillations predicted in the Landau-Zener accumulation model.     

Influence of the built-in electric field on luminescent properties in self-formed single-GaN/AlxGa1−xN quantum dots

Based on the framework of effective-mass approximation and variational approach, the luminescent properties are investigated theoretically in self-formed wurtzite GaN/Al_xGa_1−xN single-quantum dots (QDs). Considering the three-dimensional (3D) confinement of electron and hole pair and the strong built-in electric field effects, the exciton binding energy, the emission wavelength and the oscillator strength are calculated with and without the built-in electric field in detail. The results elucidate that the strong built-in electric field has a significant influence on luminescent properties of GaN/Al_xGa_1−xN QDs.