研究分析了 Nd 掺杂对 ZnO 体系的电子结构和光学性质的影响；根据密度泛函理论(DFT)，采用第一性原理平面波超软赝势方法，对 Nd 掺杂的 ZnO晶体结构进行几何优化，并计算体系的能带结构、总态密度、分波态密度、光学性质；结果表明，掺杂后体系晶格常数增大，带隙变宽，费米能级进入导带，介电常数、吸收系数发生较大变化；Nd 是一种有效的 ZnO 体系施主掺杂元素；Nd的掺入提高了 ZnO 体系的导电性能，改善了光学性能。
The effect of Nd doping on the electronic structure and optical properties of ZnO was studied.Based on the density functional theory (DFT),the first-principles ultrasoft pseudoptential method was adopted to opti-mize the geometry structure of Nd-doped ZnO and calculate its band structures,density of states (DOS),partial density of states(PDOS).The results showed that the lattice constant of ZnO increased,band gap widened,Fer-mi level entered into the conduction band,dielectric constant and absorption coefficient had great change after Nd-doping.The doping element Nd was an effective donor of ZnO.The addition of Nd contributed to improve electrical conductivity and optical performance of ZnO system.
参考文献
| [1] | Kwang Joo Kim;Young Ran Park .Large and abrupt optical band gap variation in In-doped ZnO[J].Applied physics letters,2001(4):475-477. |
| [2] | Shen W;Zhao Y;Zhang C .The preparation of ZnO based gas-sensing thin films by ink-j et printing methed[J].THIN SOLID FILMS,2005,483(02):382-387. |
| [3] | Yamamoto N;Makino H;Osone S et al.Development of Ga-doped ZnO transparent electrode for liquid crystal display panels[J].THIN SOLID FILMS,2012,520(12):4131-4138. |
| [4] | Deng, S.H.;Duan, M.Y.;Xu, M.;He, L. .Effect of la doping on the electronic structure and optical properties of ZnO[J].Physica, B. Condensed Matter,2011(11):2314-2318. |
| [5] | 吴玉喜,胡智向,顾书林,渠立成,李腾,张昊.稀土元素（Y,La）掺杂ZnO的电子结构和光学性质[J].物理学报,2011(01):525-531. |
| [6] | Yu Changlin;Yang Kai;Yu Jimei et al.Effect of Ce doping on the structure and photocatalytic performance of ZnO[J].Acta Physico-Chimica Sinica,2011,27(02):505-512. |
| [7] | Dong Binhua;Li Jian;Yang Jing .Gas sensitive properties of La doping ZnO and SnO2 thin film[J].Transducer and Microsystem Technologies,2011,30(07):75-78. |
| [8] | 李健,赛喜雅勒图,郝丽娟.掺Nd纳米ZnO薄膜特性研究[J].真空科学与技术学报,2003(03):212-215. |
| [9] | 李健,白素杰,通拉嘎.稀土Nd掺杂纳米ZnO薄膜气敏特性[J].传感器技术,2004(05):9-11,14. |
| [10] | Wen Jun;Chen Changle .Effect of neodymium content on structure and RT phontoluminescence properities of doped ZnO thin films[J].Journal of Sichuan University(Natural Science Edition),2008,45(06):1436-1440. |
| [11] | Xian, F.;Li, X..Effect of Nd doping level on optical and structural properties of ZnO:Nd thin films synthesized by the sol-gel route[J].Optics & Laser Technology,2013:508-512. |
| [12] | M. Khatamian;A.A.Khandar;B.Divband.Heterogeneous photocatalytic degradation of 4-nitrophenol in aqueous suspension by Ln (La~(3+), Nd~(3+) or Sm~(3+)) doped ZnO nanoparticles[J].Journal of molecular catalysis, A. Chemical,2012:120-127. |
| [13] | Surender Kumar,P.D. Sahare.Nd-doped ZnO as a multifunctional nanomaterial[J].稀土学报（英文版）,2012(08):761-768. |
| [14] | Hohenberg P;Kohn W .Inhomogeneous electron gas[J].Physical Review,1964,136(3B):864-871. |
| [15] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
| [16] | 刘小村,季燕菊,赵俊卿,刘立强,孙兆鹏,董和磊.In掺杂ZnO电子结构的第一性原理研究[J].物理学报,2010(07):4925-4929. |
| [17] | Decremps F.;Datchi F.;Saitta AM.;Polian A.;Pascarelli S.;Di Cicco A. Itie JP.;Baudelet F. .Local structure of condensed zinc oxide - art. no. 104101[J].Physical review, B. Condensed matter and materials physics,2003(10):4101-0. |
| [18] | Gloria Gottardi;Rajesh Pandiyan;Victor Micheli .Effect of Nd~(3+) incorporation on the microstructure and chemical structure of RF sputtered ZnO thin films[J].Materials Science & Engineering, B. Solid-State Materials for Advanced Technology,2013(9):609-616. |
| [19] | Burstein E .Anomalous optical absorption limit in InSb[J].Physical Review,1954,93:632-633. |
- 下载量()
- 访问量()
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%