A1,Ni掺杂ZnO的电子结构与光学性质

利用基于密度泛函理论的第一性原理方法计算了纯ZnO和分别掺摩尔分数均为6.25%A1,Ni的ZaO的能带结构、电子态密度分布及光学性质.计算结果表明:ZnO掺杂A1,Ni后,其Fermi面均上移并进入导带;Zn0.9375Ni0.0625O的能带结构在导带底附近出现了4条杂质带.纯ZnO,Zn0.9375A10.0625和Zn0.9375Ni0.0625O的光学性质在低能处有较大的差异,其中Zn0.9375A10.0625O在可见光区的吸收系数和反射率较之另外两种材料都相对较低,但三者的光学性质在高能处却非常相似.Zn<<0.9375>A10.0625O的吸收边有蓝移的趋势,而Zn0.9375Ni0.0625O的吸收边红移.掺杂Ni对ZnO的吸收系数等光学性质的改变更为明显.     

Ni掺杂ZnO电子结构理论的研究

应用第一性原理、电子密度泛函理论作为研究的理论基础,通过计算来研究Ni掺杂ZnO晶体的几何结构、电子内部结构和光学性质。由结构图、能带图、光吸收曲线相互分析其几何结构、电子内部结构和光学性质的形成原因。对图形进行分析,结果表明Ni掺杂使ZnO的价带上移,禁带宽度小于纯ZnO,其光吸收曲线发生红移,提高了ZnO对可见光的利用率,这一结果可为进一步研究Ni掺杂ZnO实验奠定基础。     

掺杂的Ni-Zn铁氧体磁性材料的制备与性能

以分析纯Fe2O3,NiO,ZnO,Al2O3,Pr6O11和WO3为原料,以Ni0.5Zn0.5MxFe2–xO4(M=Al,Pr,W;x=0～0.04)为基本配方,采用一步合成法制备了Ni–Zn铁氧体陶瓷,研究了掺杂对Ni–Zn铁氧体相组成、显微形貌和电磁性能的影响。结果表明:掺杂Al3+,Pr3+和W6+的Ni–Zn铁氧体均能形成结晶完好的尖晶石相结构。材料致密,无晶粒异常长大。适当的金属阳离子替代可有效降低材料的磁损耗和介电损耗,提高截止频率,同时使铁氧体保持较高初始磁导率,高饱和磁化强度,高Curie温度等优良性能,从而制得高性能大功率高频Ni–Zn系铁氧体磁芯。     

Gd2O2S电子结构及光学性质的第一原理研究

利用基于密度泛函理论的第一原理方法研究了Gd2O2S的电子结构及光学性质.能带结构分析表明:Gd2O2S是一种间接带隙的半导体材料,其间接带隙值为3.22 eV,且价带顶和导带底分别位于G点和M点.态密度计算表明价带顶部由O2p和S 3p态杂化而成,导带底部主要由Gd 5d态构成.在对带隙进行1.15 eV的剪刀修正后,通过第一原理方法研究了Gd2O2S的光学性质.计算并分析了Gd2O2S的介电函数、复折射率、吸收系数和透光率.其中,静态折射率的计算值与实验值吻合得很好,Gd2O2S在可见到红外区的理论透光率的计算值为76.5％.     

La掺杂ZnO光电性质的研究

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了不同原子百分比含量的La掺杂ZnO超晶胞的电子结构和光学性质。结果表明,随着La掺杂量的增加,掺杂体系的体积增加,形成能增加,稳定性降低。La掺杂后禁带宽度明显减少,费米能级向上移动进入导带,转化为n型半导体。与未掺杂ZnO相比,La掺杂后引起光吸收边发生蓝移,高能区的吸收峰发生红移。     

Zn3V2O8的电子结构与光学性质的理论研究

采用平面波超软赝势密度泛函理论的方法研究了Zn3V2O8的能带结构、电子态密度和光学特性.能带结果显示Zn3V2O8呈间接带隙的绝缘体型能带,其禁带宽度为2.9 eV.详细的电子态密度结果显示其费米面上的态密度达到20 e/eV,费米能级附近的能级由Zn3p、V3p和O2p电子形成,Zn3d和O2s之间有强的杂化作用.介电性能结果显示在4.4 ～5.7 eV附近有强的吸收峰,在20.6 eV附近有一个次强吸收峰;吸收光谱显示在6.8 eV处有强吸收,在20.7 eV处有一个较弱的吸收峰.     

Na:O共掺杂AlN晶体的第一性原理研究

基于密度泛函理论的第一性原理全势线性缀加平面波法,分别研究了Al N在Na单掺杂和Na:O共掺杂情况下的晶格结构、电子态密度及能带结构。计算结果表明:Na单掺杂Al N和Na:O共掺杂Al N均为直接带隙半导体材料,且表现出p型掺杂特性;相比于本征Al N晶体,两者的晶格结构均膨胀,而Na:O共掺杂相对Na单掺杂Al N晶格膨胀较小;Na单掺杂Al N的价带顶态密度具有较强的局域化特性,不利于掺杂浓度的提高;与Na单掺杂Al N相反,Na:O共掺杂Al N的价带顶态密度局域化特性明显减弱,受主能级变浅,有利于Al N的p型掺杂。     

Cu掺SnO2的光电性质研究

本文利用密度泛函理论分析了不同浓度下Cu(掺杂量分别为6.25％,8.3％,12.5％,25％)掺杂SnO2的电子结构、光学性质、介电常数和光学吸收谱.研究结果表明:随着掺杂浓度的增加,费米能级进入价带,费米能级处能带细化,材料的导电性得到了增强,具有了金属的性质;介电常数和光学吸收谱相对应,光学吸收边减小,峰值发生了蓝移.     

Co掺杂亚稳相γ-Bi_2O_3光电性质的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法研究了Co掺杂前、后亚稳相γ-Bi_2O_3的电子能带结构、电子态密度以及光学性质。计算结果表明,Co掺杂后Bi原子电荷布居数部分增大,部分减小,O原子布居数均下降;同时在禁带中引入杂质能级,使γ-Bi_2O_3的禁带宽度变小;Co掺杂导致对近紫外光吸收增加,对可见光吸收减弱,吸收边蓝移。     

阴极电沉积制备铝掺杂ZnO薄膜及其光催化性能

以不锈钢为基体,采用阴极电沉积法,从Zn(NO3)2和Zn(NO3)2+Al(NO3)3水溶液中制备了纯ZnO薄膜和铝掺杂ZnO薄膜.用X射线衍射、 扫描电镜和紫外-可见光漫反射光谱研究了铝掺杂对ZnO薄膜相变和光催化活性的影响.结果表明:在铝掺杂ZnO薄膜中,部分Al3+进入ZnO的晶 格,形成固溶体:铝掺杂使ZnO的吸收阈值蓝移大约50nm.和纯ZnO薄膜相比,铝掺杂ZnO薄膜在紫外光和可见光区均呈现出更高的催化活性, 反应60min后.甲基橙的降解率分别提高了45%和30%.探讨了铝掺杂ZnO薄膜光催化活性提高的原因.     

Optoelectronic performances on different structures of Al‐doped ZnO

ZnO films and Al‐doped ZnO (AZO) films were deposited on p‐Si substrate by magnetron sputtering to investigate its chemical composition, structural and photoelectric properties. XRD and FTIR show that Al ions can enter into the substitutional and interstitial site of ZnO crystal, and O atoms in AZO films are more abundant. Three different structures of Al‐doped ZnO (substitutional Al, interstitial Al, and O‐rich Al‐doped ZnO) were built using first‐principles method based on experimental results, charge density difference, and density of States (DOS) illustrate that there are strong ionic interactions between Al and O atoms in substitutional Al‐doped ZnO, moreover, substitutional and interstitial Al doping both are beneficial to N type, but oxygen‐enriched ZnO is not conducive to N type. Furthermore, the optical properties of 3 different Al‐doped ZnO structures were investigated respectively. Compared with pure ZnO, the real and imaginary part of dielectric function of O‐rich and interstitial Al have a significant increase and move to lower energy (red shift), the reflectivity of O‐rich is 3 times of pure ZnO and substitutional Al‐doped ZnO. The results are hoped to be helpful to study AZO thin film and predict the properties of Al‐doped ZnO.     

Effect of the Growth Parameters on Nonlinear Optical Properties of Al‐Doped ZnO Nano Films

The objective of this research work is to provide a systematic method to perform test and evaluation on the nonlinear optical properties of Al‐doped ZnO nano thin film structure for designing a high‐performance optical‐electronic structure. Some different kinds of samples can be manufactured for testing. The samples are designed by changing technical parameters such as sputtering power of Al and ZnO, pressure and sputtering time and each parameter has three levels. The test results show that the main factor is the sputtering power of Al, which means the doping density of Al. In the meantime, the Maxwell–Garnett theory is used to investigate the optical prosperities of Al‐doped ZnO nano thin films in the visible range. The optical band gap of Al‐doped ZnO nano thin films increases with the increasing of Al doping density, but it becomes slowly when the doping density is more than 16.0%. The results and the investigation method are useful for designing and manufacturing for nano thin films.     

Al掺杂对甲醇醇解法合成ZnO纳米粉体的影响

采用醇解法,在130℃的甲醇溶液中分别合成纯的和Al掺杂纳米氧化锌(ZnO)晶体.使用X射线衍射仪,透射电子显微镜,Fourier红外光谱和偏振稳态荧光光谱对其晶体结构和光学性能进行了表征.结果表明:在甲醇溶液中,在较低的温度(130℃)下,成功制备出纳米ZnO晶体.Fourier红外吸收光谱表明醇解法合成的ZnO纳米晶体含有较少的有机物杂质.荧光光谱结果可以看出,纯ZnO和Al掺杂的ZnO纳米晶体在可见光范围(400nm～700nm)内有一个高的蓝光发光带(峰位为440nm)和一个绿光发光带(纯的和Al掺杂的峰位分别为520nm和530nm).通过对比发现掺杂Al可以有效的改变ZnO纳米粉体的可见光发光特性.     

Effects of Ni doping on structural,optical and dielectric properties of ZnO

Structural, optical and dielectric properties of Ni doped ZnO samples prepared by the solid state route are presented. X-ray diffraction confirmed the substitution of Ni on Zn sites without changing the hexagonal structure of ZnO. NiO phase appeared for 6% Ni doping. Fourier transform infrared measurements were carried out to study phonon modes in Ni doped ZnO. Significant blueshift with Ni doping was observed in UV–visible studies, strongly supported by photoluminescence spectra that show a high intensity UV emission peak followed by the low intensity green emission band corresponding to oxygen vacancies and defects. The photoluminescence analysis suggest that doping of Ni can affect defects and oxygen vacancies in ZnO and give the possibility of band gap tuning for applications in optoelectronic devices. High values of dielectric constant at low frequency and a strong dielectric anomaly around 320 °C were observed.     

Experimental and Numerical Evaluation on Optical Properties of Al‐Doped ZnO Film Materials

The aim of this article is to provide a systematic method to perform numerical and experimental evaluation on the optical properties of Al‐doped ZnO nano thin films. Some different doping density samples are deposited for testing the transmittance. The results show that the transmittance of Al‐doped ZnO has a nonlinear relation with the optical constants and Al‐doped quantity. The optical band gap of the Al‐doped ZnO decreases with the Al doping quantity increasing. Meanwhile, the Maxwell‐Garnett (MG) theory is used to investigate the optical properties of Al‐doped ZnO nano thin films in visible range. The comparison can illustrate the validity of both test and design method. It implies a potential design and evaluation method for developing a new type of ceramic nano thin film in engineering.     

Effects of aluminium doping on structural and photoluminescence properties of ZnO nanoparticles

Structural and optical properties of Al doped ZnO nanoparticles prepared by the thermal decomposition method are presented. X-ray diffraction studies confirmed the substitution of Al on Zn sites without changing the hexagonal structure of ZnO. Also, lattice parameters, the crystallite size and other physical parameters such as strain, stress and energy density were calculated from various modified forms of W–H equation and their variation with the doping of Al is discussed. A blue shift in the energy band gap attributed to increase in carrier concentration (Burstein Moss Effect) is observed by absorption spectra. Photoluminescence studies show a strong and dominant peak corresponding to the near band edge emission in ultraviolet range and a broad band in the range 420–520 nm corresponding to defects and oxygen vacancies. Phonon modes were studied by FTIR measurements. The tunability of the band gap of ZnO nanoparticles could eventually be useful for potential optoelectronic applications.     

Zr–Al共掺对ZnO光催化剂结构和催化性能的影响

利用水热处理结合焙烧的方法分别制备了Zr、Al掺杂及Zr–Al共掺的ZnO光催化剂。研究了制备的光催化剂样品的相结构和光谱性能;以紫外光(λ=254nm)为光源,酸性橙Ⅱ为降解对象,进行光催化活性测试;考察了Zr、Al掺杂对ZnO光催化剂反应活性的影响。研究表明,制备的产物均为六方晶系纤锌矿结构的ZnO;Zr、Al掺杂及Zr–Al共掺的ZnO样品的光催化活性相对于纯ZnO均有较大程度的提高,而且Zr–Al共掺的ZnO的光催化性能明显优于单一掺杂的。Zr–Al共掺可以明显改善ZnO表面状态,使ZnO具有更丰富的表面羟基,同时可以抑制光生电子–空穴对的复合,从而有利于光催化活性和稳定性的提高。     

Hydrothermal synthesized AZO Nanorods layer as a high potential buffer layer for inverted polymer solar cell

In this study, the performance of inverted polymer solar cell was improved using optically and electrically tuned Zn_1-xAl_xO (x?=?0, 0.005, 0.01 and 0.015) nanorods (AZO) as a high potential electron transporting layer. AZO nanorods with different compositions were synthesized using facile, low temperature, and low cost hydrothermal method that was confirmed by energy dispersive x- ray spectroscopy (EDS) analysis. As revealed, the optical transmittance and optical band gap increased by increasing the Al concentration in AZO nanorods. The fabricated device with ITO/Zn_1-xAl_xO nanorods / P₃HT: PCBM /WO₃/Ag structure showed ascending trend for its short-circuit current density (J_sc) by increasing the amount of Al doping. The inverted polymer solar cell with 1% Al doped ZnO nanorods showed a power conversion efficiency of 3.64% that is around 40% higher than that of the device with pure ZnO nanorods (2.58%). The performance enhancement was attributed to the combined effects of the improvement in charge collection and the higher optical transmittance of AZO in the visible range.