采用基于密度泛函理论框架下的第一性原理计算方法,对纤锌矿结构CdS和CdS:Ni几何结构、能带结构、电子态密度和光学性质进行了系统的研究.计算结果表明,Ni原子掺入CdS后晶格常量均减小,晶格发生局部畸变;Ni的掺杂在费米面附近引入杂质能级,极大地提高了CdS系统的导电性.光学性质的计算结果显示,掺杂导致在可见光区域出现了强度微弱的新吸收峰.所有结果表明,Ni掺杂CdS体系是极具潜力的透明导电材料.
Geometric structure,band structure,electronic density and optical properties of the Ni-doped and in-trinsic CdS were studied by using the first-principles calculation method.Results show that Ni-doped CdS can be fabri-cated in experiments.The lattice constants decreased,resulted from a local lattice distortion.The impurity level is in-troduced in the vicinity of the Fermi level when Ni doping CdS.Ni dopant can enhance the conductivity significantly. The optical properties of the results show that Ni dopant leads to a new absorption peak in the visible region.All the results show that the Ni-doped CdS is a very promising transparent semiconductor.
参考文献
| [1] | Biadala, L.;Frederich, H.;Coolen, L.;Buil, S.;Quelin, X.;Javaux, C.;Nasilowski, M.;Dubertret, B.;Hermier, J. -P..Photon-correlation Fourier spectroscopy of the trion fluorescence in thick-shell CdSe/CdS nanocrystals[J].Physical review, B. Condensed matter and materials physics,20158(8) |
| [2] | 顾培夫;李海峰;叶辉;刘旭;唐晋发.用铜和氯掺杂的CdS-CdSe双层光电导膜的性质[J].光学学报,1999(9):1218-1222. |
| [3] | Megahid NM;Wakkad MM;Shokr E;Abass NM.Microstructure and electrical conductivity of In-doped CdS thin films[J].Physica, B. Condensed Matter,20043/4(3/4):150-163. |
| [4] | Kazume Nishidate;Takuya Sato;Yuta Matsukura;Mamoru Baba;Masayuki Hasegawa;Taizo Sasaki.Density-functional electronic structure calculations for native defects and Cu impurities in CdS[J].Physical review, B. Condensed matter and materials physics,20063(3):035210.1-035210.8. |
| [5] | 郑淑;王义;郭永权.CdS晶体的价电子结构分析和结合能、熔点计算[J].材料导报,2013(8):152-157. |
| [6] | 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,200211(11):2717-2744. |
| [7] | Li, P.;Zhang, C.-W.;Lian, J.;Gao, S.;Wang, X..First-principles study on electronic and magnetic properties of Cu-doped CdS[J].Solid State Communications,201122(22):1712-1715. |
| [8] | Pan H;Feng YP;Wu QY;Huang ZG;Lin JY.Magnetic properties of carbon doped CdS: A first-principles and Monte Carlo study[J].Physical review, B. Condensed matter and materials physics,200812(12):125211-1-125211-4-0. |
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