Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法，对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构，态密度以及分态密度的计算和比较，发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据；而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加，决定带隙宽度的CBM的位置下降，同时VBM的位置上升，从而导致了带隙的变窄，出现了红移现象. 此外，Cd掺杂会使晶胞发生膨胀，这种张应变也是导致Cd     

纤锌矿CdxZn1-xO电子结构的第一性原理研究

采用第一性原理的平面波超软赝势方法,计算了纤锌矿ZnO及不同量Cd掺杂ZnO的电子结构.计算结果表明,Cd的掺杂导致ZnO晶体的禁带宽度变窄.主要原因在于Cd的掺入导致Zn4s轨道中能级越来越低的电子参与作用,使得决定导带底的反键Zn 4s态能级逐渐降低,同时由pd反键轨道控制的价带顶能级逐渐升高. 关键词： 密度泛函理论 超软赝势方法 Cd掺杂ZnO     

Structural, optical and electrical properties of Cd-doped SnO2 thin films grown by RF reactive magnetron co-sputtering

Transparent conducting SnO₂:Cd thin films were prepared by RF reactive magnetron co-sputtering on glass slides at a substrate temperature of 500 °C using CdO as cadmium source. The films were deposited under a mixed argon/oxygen atmosphere. The structural, optical and electrical properties were analyzed as a function of the Cd amount in the target. The X-ray diffraction shows that polycrystalline films were grown with both the tetragonal and orthorhombic phases of SnO₂. The obtained films have high transmittance and conductivity. The figure of merit of SnO₂:Cd films are in the order of 10⁻³ Ω⁻¹, which suggests that these films can be considered as candidates for transparent electrodes.     

ZnMO(M=Cd,Mg)纳米管发光性能的第一性原理研究

采用热蒸发法制备得到掺Cd量为3.3at%的ZnO纳米管,室温光致发光谱(PL)显示,由于Cd的掺入,ZnCdO纳米管的紫外近带边发射(UV NBE)从纯ZnO的3.26 eV红移到3.20 eV附近。应用基于密度泛函理论研究锯齿型(9,0)ZnMO(M=Cd,Mg)单壁纳米管的电子结构。分析发现Cd掺杂纳米管与薄膜相似,能隙随掺杂量增加逐渐减小,出现红移;而Mg掺杂纳米管则不同,能带变化没有规律性。     

掺Cd对ZnO薄膜光学性能的影响

采用溶胶-凝胶法在石英玻璃上制备了不同掺Cd浓度的ZnO薄膜.X射线衍射(XRD)结果表明,所制备的薄膜具有c抽择优取向,随着Cd掺杂浓度的升高,(002)峰向低角度方向移动.UV透射曲线表明,薄膜具有明显的紫外吸收边,通过改变Cd的掺入浓度,可以使吸收边向长波方向移动并被控制在一定范围内,从而使薄膜的禁带宽度连续可调;薄膜的光致发光(PL)谱显示,ZnO薄膜的PL谱是由紫外激子发光峰和蓝光发光带组成,通过掺入Cd可使紫外带边发射的峰位向低能端方向红移,这与透射谱中吸收带边的红移相吻合,由紫外发光峰得到的光禁带宽度和由透射谱拟合得到的光禁带基本一致.对不同掺杂浓度的薄膜进行了比较,发现Cd掺入量为8;摩尔分数时ZnO薄膜具有最佳的结构性能和发光性能.     

Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法,对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构,态密度以及分态密度的计算和比较,发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据;而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加,决定带隙宽度的CBM的位置下降,同时VBM的位置上升,从而导致了带隙的变窄,出现了红移现象. 此外,Cd掺杂会使晶胞发生膨胀,这种张应变也是导致Cd 关键词： 密度泛函理论 电子结构 Cd掺杂ZnO     

镉掺杂氧化锌纳米花的制备及其光催化活性

以氯化锌、氯化镉、氢氧化钠为原料,采用水热法合成Cd掺杂纳米花状ZnO光催化剂,并通过该样品对罗丹明B水溶液的降解来研究其光催化活性。利用X射线衍射（XRD）、扫描电子显微镜（SEM）、X射线能量色散谱（EDS）、光致发光谱（PL）及紫外-可见分光光度计（UV-Vis）等测试手段对材料物性进行表征。实验结果表明：当掺杂Cd²⁺时,样品形貌发生变化、粒径减小;掺杂Cd²⁺后的ZnO的吸收边和紫外峰对比于纯ZnO均发生红移,禁带宽度由3.24 eV 减小到3.16 eV。通过光催化实验分析可知,掺杂后纳米ZnO光催化剂对罗丹明B 水溶液的降解率有所提高,光照3 h其降解率高达98%,说明与纯ZnO相比,Cd掺杂ZnO纳米花具有更高的光催化活性。     

Microstructure and electro-optical properties of sol–gel derived Cd-doped ZnO films

The microstructure, and the electrical and optical properties of undoped zinc oxide (ZnO) and cadmium-doped ZnO (CZO) films deposited by a sol–gel method have been investigated. The films have a polycrystalline structure with hexagonal wurtzite ZnO. Scanning electron microscopy (SEM) images indicated that the films have a wrinkle network with uniform size distributions. The elemental analyses of the CZO films were carried out by energy dispersive X-ray analysis. The fundamental absorption edge changed with doping. The optical band gap of the films decreased with Cd dopant. The optical constants of the films such as refractive index, extinction coefficient and dielectric constants changed with Cd dopant. A two-probe method was used to investigate the electrical properties, and the effect of Cd content on the electrical properties was investigated. The electrical conductivity of the films was improved by incorporation of Cd in the ZnO film.