Cu掺杂GaN/ZnO异质结的光学性质

ZnO/GaN异质结由于错配度小,化学稳定性好, 具有优良的光学、压电和热电效应等 优点,是下一代电子器件的理想材料。但是ZnO/GaN异质结的带隙宽度较宽制约了ZnO/GaN的 应用。为了减小ZnO/GaN异质结的带隙宽度,提高对可见光的吸收,采用第一性原理研究了C u掺杂对ZnO/GaN异质结稳定性、带隙和光学性质的影响。研究结果表明:Cu掺杂ZnO/GaN异 质结的结合能是负值,因此结构稳定,但是Cu位于界面处的结合能要比基体内的小,因此更 容易在界面处形成。Cu置换Ga能够明显的减小带隙的宽度,且在带隙中引入了Cu-3d杂质态 ,有利于可见光的吸收,但是置换Zn后不是很明显。Cu掺杂ZnO/GaN后引起吸收系数产生红 移,且Cu置换Ga后吸收系数在3.2 eV附近处产生明显的吸收峰55377 cm－1。Cu掺杂也使得复 介电常数虚部以及折射率虚部产生红移,说明掺杂有利于可见光的吸收。虽然Cu置换Ga后反 射率有了较大的提升,但是总体仍然维持在较低的水平,因此反射率较低。     

Ag-X(X=F,Cl,Br,I)共掺杂锐钛矿TiO_2的可见光吸收

TiO_2是一种常见的光触媒,但由于带隙较宽制约了其应用。采用第一性原理研究了Ag-X(X=F,Cl,Br,I)共掺杂对锐钛矿TiO_2的结合能、态密度、吸收系数和带边位置的影响。研究结果表明:Ag-X共掺杂锐钛矿TiO_2的结合能分别为-6.43、-5.54、-4.36和-3.97 eV,因此Ag-X都是稳定结构。Ag-X共掺杂对锐钛矿TiO_2的光学性质产生了以下几个方面的影响:首先,锐钛矿TiO_2带隙宽度由3.15 eV分别减小到2.85、2.57和2.21 eV,导致吸收系数产生红移;其次,带隙中杂化出新的能级,有利于可见光的吸收;最后,Ag-X共掺杂后的锐钛矿TiO_2具有良好的光催化活性。     

热退火对Mg掺杂InGaN/GaN异质结特性的影响

系统地研究了氧气氛围中退火温度对Mg掺杂InGaN/GaN异质结电学特性及光学性能的影响.电流电压特性和表面方块电阻的测试表明,与p-GaN相比,p-InGaN/GaN异质结的最佳退火温度较低,而且容易与非合金化的Ni/Au电极形成欧姆接触.分析认为InGaN具有的较小带隙能量和p-InGaN/GaN异质结中存在强烈的极化效应以及InN较高的平衡蒸汽压是引起以上结果的主要原因.p-InGaN/GaN异质结10 K的光致荧光光谱中存在两个分别位于2.95 eV和2.25 eV的发光峰,随着材料退火温度的提高,这两个发光峰的强度逐渐降低.提出了类施主补偿中心参与的与H相关的络合物与Mg受主的复合发光机制,对退火前后光致荧光光谱的变化进行了解释.     

Ⅲ A元素掺杂对ZnO电子结构的影响

采用基于密度泛函理论的第一性原理缀加投影波赝势法,分别对ZnO、掺B、Al、Ga、In的ZnO的电子结构进行计算.与未掺杂ZnO相比,Ⅲ A族元素掺杂ZnO的光学带隙变宽,可见光透光能力增强、费米能级进入导带,导电能力提高,适合作透明导电膜,其中Ga掺杂ZnO的透明性和导电性更好,最适合做透明导电膜.     

溶胶-凝胶法制备铜掺杂氧化锌薄膜的光学特性

采用溶胶-凝胶法在玻璃衬底上制备了不同Cu掺杂量的ZnO薄膜。用X线衍射仪、原子力显微镜研究Cu掺杂对ZnO(ZnO∶Cu)薄膜的微观结构、表面形貌的影响。结果表明,Cu掺杂并未改变ZnO的纤锌矿结构,但所有样品的衍射峰向大角度偏移,且薄膜的粒径增大,说明薄膜的内在应力使晶格发生了畸变。在ZnO薄膜的透射光谱中,透射率在可见光范围随掺杂量的增加而降低,且吸收边发生红移,可见Cu掺杂减小了带隙宽度。从室温下的光致发光谱来看,Cu掺杂仅改变带边发光峰的位置,未显著改变ZnO薄膜的其他发光峰的位置,但因发光淬灭的原因,发光峰的强度明显降低。     

本征和Al3+掺杂ZnO薄膜的特性研究

采用溶胶-凝胶方法在载玻片衬底上制备了本征及不同Al3+掺杂浓度的ZnO:Al薄膜,利用X射线衍射(XRD)、原子力显微镜,紫外-可见光吸收光谱及霍尔效应研究了Al3+掺杂浓度对ZnO:Al薄膜结构和光电性能的影响。结果显示,ZnO:Al薄膜为六角纤锌矿晶体结构,具有很高的沿c轴的(002)择优取向,Al3+掺杂并没有改变ZnO的晶体结构,只是Al取代了Zn;掺杂前后薄膜样品均在ZnO带边吸收的位置有较强的吸收而在可见光范围吸收较小;并且当Al3+掺杂浓度为1.5%(摩尔百分比)时所获得的ZnO:Al薄膜具有最小的电阻率,为26Ωcm。     

Al掺杂的ZnO薄膜的XPS谱和光学特性研究

采用直流反应磁控溅射法在玻璃基底上用Zn(99.99%)掺A(1.5%)靶制备出高质量的Al掺杂的ZnO(AzO)薄膜.利用X射线光电子能谱仪和紫外,可见光分光光度计分别对制备的AzO薄膜进行成分、元素的价态分析和光学性质的研究.其实验结果表明,Zn元素以氧化态的形式存在.Al元素以氧化态和单质的形式存在,O元素主要以晶格氧和吸附氧的形式存在.AzO薄膜的光学参数受退火温度的影响较大.AzO薄膜在可见光区域内透射率的平均值为85%,并且随着退火温度的升高,AzO薄膜在可见光区域内的透射率稍微增大;薄膜的紫外吸收边向短波方向移动;薄膜的光学带隙从3.83 eV增大到3.88 eV;并且消光系数在紫外区域随着波长的增大而急剧下降.     

AlGaN/GaN二维电子气的特性研究

应用 Al Ga N/Ga N异质结中的压电极化和自发极化边界条件自洽求解了薛定谔方程和泊松方程 ,求出了异质结能带和二维电子气分布。研究了势垒层组分比、势垒层宽度、沟道层掺杂和栅电压变化对二维电子气特性的影响。着重研究了栅电压对二维电子气特性的控制作用 ,提出了使用薄势垒和重掺杂沟道的新 HFET结构     

In0.4Ga0.6N/GaN异质结IMPATT二极管性能仿真研究

提出了一种In0.4Ga0.6N/GaN同型异质结构IMPATT二极管。传统GaN基IMPATT器件中存在P型GaN制造工艺不成熟的问题,本研究方案可成为GaN基IMPATT器件的替代设计方案。详细研究了In0.4Ga0.6N/GaN异质结和PN结两种不同结构IMPATT二极管的直流、交流输出特性。结果表明,In0.4Ga0.6N/GaN IMPATT二极管在不使用P型GaN的情况下,可达到优于传统PN结IMPATT二极管的性能。     

短波红外阈场助式光电阴极p-InGaAs/p-InP异质结设计与仿真

针对一种短波红外阈透射式光阴极,简要介绍其光子吸收层和电子发射层分离式异质结结构后,结合异质结两侧对红外光子显著吸收效应参数和对电子高效输运特性参数进行建模,详细研究了场助电压对p-p型异质结能带结构和对短波红外阈透射式光电阴极的影响。研究结果显示:Schottky势垒偏压至少要达到8 V才能较好消除p-In Ga As/p-In P异质结的势垒影响。此时,为达到较小的漏电流,In0.53Ga0.47As光吸收层厚度2μm,In P发射层厚度1μm,掺杂浓度均为1×1016 cm-3。     

Optical and electrical properties of epitaxial (Mg,Cd)xZn1−xO, ZnO, and ZnO:(Ga,Al) thin films on c-plane sapphire grown by pulsed laser deposition

A consistent set of epitaxial, n-type conducting ZnO thin films, nominally undoped, doped with Ga or Al, or alloyed with Mg or Cd, was grown by pulsed laser deposition (PLD) on single-crystalline c-plane sapphire (0 0 0 1) substrates, and characterized by Hall measurement, and UV/VIS optical transmission spectroscopy.The optical band gap of undoped ZnO films at nearly 3.28 eV was shifted by alloying with Mg up to 4.5 eV and by alloying with Cd down to 3.18 eV, dependent on the alloy composition. In addition, highly doped ZnO:Al films show a blue-shifted optical absorption edge due to filling of electronic states in the conduction band.The Hall transport data of the PLD (Mg,Zn,Cd)O:(Ga,Al) thin films span a carrier concentration range of six orders of magnitude from 3 × 10¹⁴ to 3 × 10²⁰ cm⁻³, which corresponds to a resistivity from 5 × 10⁻⁴ to 3 × 10³ Ω cm. Structurally optimized, nominally undoped ZnO films grown with ZnO nucleation and top layer reached an electron mobility of 155 cm²/V s (300 K), which is among the largest values reported for heteroepitaxial ZnO thin films so far.Finally, we succeeded in combining the low resistivity of ZnO:Ga and the band gap shift of MgZnO in MgZnO:Ga thin films. This results demonstrate the unique tunability of the optical and electrical properties of the ZnO-based wide-band gap material for future electronic devices.     

Wavelength‐Emission Tuning of ZnO Nanowire‐Based Light‐Emitting Diodes by Cu Doping: Experimental and Computational Insights

The band‐gap engineering of doped ZnO nanowires is of the utmost importance for tunable light‐emitting‐diode (LED) applications. A combined experimental and density‐functional theory (DFT) study of ZnO doping by copper (Zn²⁺ substitution by Cu²⁺) is presented. ZnO:Cu nanowires are epitaxially grown on magnesium‐doped p‐GaN by electrochemical deposition. The heterojunction is integrated into a LED structure. Efficient charge injection and radiative recombination in the Cu‐doped ZnO nanowires are demonstrated. In the devices, the nanowires act as the light emitters. At room temperature, Cu‐doped ZnO LEDs exhibit low‐threshold emission voltage and electroluminescence emission shifted from the ultraviolet to violet–blue spectral region compared to pure ZnO LEDs. The emission wavelength can be tuned by changing the copper content in the ZnO nanoemitters. The shift is explained by DFT calculations with the appearance of copper d states in the ZnO band‐gap and subsequent gap reduction upon doping. The presented data demonstrate the possibility to tune the band‐gap of ZnO nanowire emitters by copper doping for nano‐LEDs.     

Se和Cd掺杂GaN电子结构与光学性质的第一性原理研究

基于密度泛函理论的第一性原理,使用GGA+U方法分别计算Se和Cd单掺与共掺杂GaN体系的晶格常数、电子结构及光学性质.结果表明:与本征GaN相比,掺杂后体系的晶格常数发生了改变,禁带宽度减小,吸收光谱均发生红移,表明掺杂使体系的光谱响应范围得到更大拓展.其中,Cd单掺GaN体系的禁带宽度最小,并在费米能级附近有杂质能...     

First-principles study of the electronic structures and optical properties of C--F--Be doped wurtzite ZnO

The electronic structure and optical properties of pure, C-doped, C-F codoped and C-F-Be cluster-doped ZnO with wurtzite structure were calculated by density functional theory with the plane-wave ultrasoft pseudopotentials method. The results indicate that p-type ZnO can be obtained by C incorporation, and the energy level of CO above valence band maximum is 0.36 eV. The ionization energy of the complex Zn16O14CF and Zn15BeO14CF can be reduced to 0.23 and 0.21 eV, individually. These results suggest that the defect complex of Zn15BeO14CF is a better candidate for p-type ZnO. To make optical properties clear, we investigated the imaginary part of the complex dielectric function of undoped and C-F-Be doped ZnO. We found that there are strong absorption in the energy region less than 2.7 eV for C-F-Be doped system comparing to pure ZnO.     

High-gain Al0.48In0.52As/Ga0.53As vertical n-p-n heterojunction bipolar transistors grown by molecular-beam epitaxy

We report the first vertical n-p-n heterojunction bipolar transistors formed in the (Al,In)As/(Ga,In)As alloy system. The structures grown by molecular-beam epitaxy (MBE) use a wide band-gap (Eg = 1.44 eV) Al0.48In0.52As emitter on a lower band gap (Eg = 0.73 eV) Ga0.47In0.53As base 2500 Å in width. Transistors with both abrupt and graded heterojunction emitters were demonstrated with dc current gains of 140 and 280, respectively, at a collector current of 15 mA. The (Al,In)As/(Ga,In)As heterojunction transistors offer the attractive possibility of optical integration with long wavelength lasers and photodetectors.     

Cu掺杂对ZnO氧化物电子结构与电输运性能的影响

采用平面波超软赝势密度泛函理论计算的方法研究了p型Cu掺杂的纤锌矿结构氧化物ZnO的电子结构,在此基础上分析了其电输运性能。计算结果表明,Cu掺杂ZnO氧化物具有0.6eV的直接带隙,且为p型半导体,在导带和价带中都出现了由Cu电子能级形成的能带,体系费米能级附近的能带主要由Cup态、Cud态和Op态电子构成,且他们之间存在着强相互作用。电输运性能分析结果表明,Cu掺杂的ZnO氧化物价带中的载流子有效质量较大,导带中的载流子有效质量较小;其载流子输运主要由Cup态、Cud态、Op态电子完成,且需要载流子（空穴和电子）跃迁的能隙宽度较未掺杂的ZnO氧化物减小。     

金属离子掺杂纳米TiO2薄膜光阳极的性能研究

采用溶胶-凝胶法在玻璃衬底上制备TiO2多孔薄膜,掺杂不同功函数的金属离子制备M-TiO2纳米薄膜电极,XRD、AFM,UV-Vis检测M-TiO2结构、形貌和性能.结果表明:掺杂摩尔分数2%的金属离子没有改变TiO2的晶格结构,但其吸收峰在可见光区都发生明显的红移,禁带宽度降低,掺杂后的M-TiO2电极比没有掺杂的T...     

Study on photocatalytic activity of MoS2/ZnO composite in visible light

A series of MoS2/ZnO compound photocatalysts with different mass ratios were successfully prepared by hydrothermal method. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM) and UV-vis absorption were used to characterize the prepared MoS2/ZnO photocatalysts. It was proved that the combination of MoS2 and ZnO can increase the content of oxygen vacancies on surface of ZnO, thus improving the light absorption capacity in visible light region and reducing the band gap of ZnO. And the photocatalytic performance of ZnO was improved. Experimental results show that the MoS2/ZnO (3 wt%) compound has the highest degradation rate for methylene blue (MB) under visible light, which means that it has the best photocatalytic activity among all the prepared samples.     

氮气中退火对ZnO薄膜结构与光学性能的影响

采用直流磁控溅射法制备了ZnO薄膜,并将样品在氮气中进行了退火.对样品的表面形貌、结构性能、发光特性、透射光谱分别进行了检测.结果表明:退火后,样品的结晶质量提高,光致发光峰增强,在可见光范围内的平均透过率也有所增加.计算表明:退火后ZnO薄膜的禁带宽度略有减小.这可能是氮掺入ZnO薄膜后,N2p与O2p形成杂化轨道,二者能带部分重叠,从而使价带变宽、禁带变窄.     

Optical and structural characteristics of Ga-doped ZnO films

The n-ZnO films doped with Ga to the content 2.5 at % are produced by pulse laser deposition onto the (0001) oriented single crystal sapphire substrates. The transmittance spectra of the ZnO films in the range from 200 to 3200 nm are studied in relation to the Ga dopant content. It is established that an increase in the Ga content shifts the fundamental absorption edge to the blue region, but reduces the transparency of the ZnO films in the infrared spectral region. The dependence of the band gap on the level of doping with Ga is determined. The photoluminescence spectra of the ZnO films doped to different levels are recorded. It is established that the PL intensity and peak position vary unsteadily with the level of doping. X-ray diffraction studies of the structure of the films are carried out. It is found that the crystallographic parameters (the lattice constant c) of the ZnO film depend on the Ga dopant content and the conditions of deposition of the films.