采用基于密度泛函理论的第一性原理的方法,对Cu掺杂H钝化硅量子点的形成能、态密度、磁性和光学性质进行了计算,考虑了Cu占据硅量子点替代和间隙的不同位置.结果表明:Cu趋向占据硅量子点表面的六角形间隙位置.Cu掺杂硅量子点引入了杂质能级,带隙变窄.由于Cu的d态p态和Si的p态耦合,导致Cu替代掺杂硅量子点具有铁磁性,且在低能区出现了一个较强的吸收峰.
参考文献
| [1] | Ma DDD.;Lee CS.;Au FCK.;Tong SY.;Lee ST. .Small-diameter silicon nanowire surfaces[J].Science,2003(5614):1874-1877. |
| [2] | Seung Yol Jeong;Jae Yon Kim;Hyun Duk Yang;Bin Nal Yoon;Suk-Ho Choi;Hee Kwang Kang;Cheol Woong Yang;Young Hee Lee .Synthesis of Silicon Nanotubes on Porous Alumina Using Molecular Beam Epitaxy[J].Advanced Materials,2003(14):1172-1176. |
| [3] | Stenger I;Gallas B;Siozade L et al.Evolution of the Optical Properties of Silicon Nanoparticles Embedded in SiO2 as Function of Annealing Conditions[J].Journal of Applied Physics,2008,103:114303-114308. |
| [4] | Gavin Conibeer;Martin Green;Eun-Chel Cho;Dirk Koenig;Young-Hyun Cho;Thipwan Fangsuwannarak;Giuseppe Scardera;Edwin Pink;Yidan Huang;Tom Puzzer;Shujuan Huang;Dengyuan Song;Chris Flynn;Sangwook Park;Xiaojing Hao;Daniel Mansfield .Silicon quantum dot nanostructures for tandem photovoltaic cells[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2008(20):6748-6756. |
| [5] | Bresler MS.;Terukov EI.;Yassievich IN.;Zakharchenya BP. Emel'yanov VI.;Kamenev BV.;Kashkarov PK.;Konstantinova EA.;Timoshenko VY.;Gusev OB. .Stimulated emission in erbium-doped silicon structures under optical pumping[J].Materials Science & Engineering, B. Solid-State Materials for Advanced Technology,2001(1/3):52-55. |
| [6] | Melnikov DV.;Chelikowsky JR. .Quantum confinement in phosphorus-doped silicon nanocrystals - art. no. 046802[J].Physical review letters,2004(4):6802-0. |
| [7] | Xu Q;Luo J W;Li S S et al.Chemical Trends of Defect Formation in Si Quantum Dots:the Case of Group-Ⅲand Group-Ⅴ dopants[J].Physical Review B,2007,75:235304-235306. |
| [8] | Fujii M;Yamaguchi Y;Takase Y et al.Photoluminescence from Impurity Codoped and Compensated Si Nanocrystals[J].Applied Physics Letters,2005,87:211919-211913. |
| [9] | Wolf S A;Awschalom D D;Buhman R A et al.Spintrooics:A Spin-Based Electronics Vision for the Future[J].Science,2001,294:1488-1499. |
| [10] | S. A. Wolf;A. Y. Chtchelkanova;D. M. Treger .Spintronics-A retrospective and perspective[J].IBM journal of research and development,2006(1):101-110. |
| [11] | Zhang Z Z;Partoens B;Chang K et al.First-principle Study of Transition Metal Impurities in Si[J].Physical Review B,2008,77:155201-155208. |
| [12] | Küwen F;Leitsmann R;Bechstedt F .Mn and Fe Doping of Bulk Si:Concentration Influence on Eelectronic and Magnetic Properties[J].Physical Review B,2009,80:045203-045207. |
| [13] | Weng H;Dong J .First-principles Investigation of Transition-metal-doped Group-Ⅳ Semiconductors:RxY1-x(R =Cr,Mn,Fe;Y =Si,Ge)[J].Physical Review B,2005,71:035201-035207. |
| [14] | Giorgi G;Cartoixa X;Sgamellotti A et al.Mn-doped Silicon Nanowires:First-principle Calculations[J].Physical Review B,2008,78:115327-115325. |
| [15] | Durgun E;Akman N;Ataca C et al.Atomic and Electronic Structures of Doped Silicon Nanowires:A First-principle Study[J].Physical Review B,2007,76:245323-245328. |
| [16] | Durgun E;Akman N;Ciraci S .Functionalization of Silicon Nanowires with Transition Metal Atoms[J].Physical Review B,2008,78:195116-195112. |
| [17] | XuQ;LiJB;LiSS et al.The Formation and Electronic Structures of 3d Transition-metal Atoms Doped in Silicon Nanowirss[J].Journal of Applied Physics,2008,104:084307-084306. |
| [18] | 梁伟华,丁学成,褚立志,邓泽超,郭建新,吴转花,王英龙.镍掺杂硅纳米线电子结构和光学性质的第一性原理研究[J].物理学报,2010(11):8071-8077. |
| [19] | Leitsmann R;Panse C;Küwen F et al.Ab Initio Characterization of Transition-metal-doped Si Nanocrystals[J].Physical Review B,2009,80:104412-104410. |
| [20] | R. Leitsmann;F. Kuwen;C. Rodl .Influence of Strong Electron Correlation on Magnetism in Transition-Metal Doped Si Nanocrystals[J].Journal of chemical theory and computation: JCTC,2010(2):353-358. |
| [21] | Panse C;Leitsmann R;Bechstedt F .Magnetic Interaction in Pairwise Mn-doped Si Nanocrystals[J].Physical Review B,2010,82:125205-125209. |
| [22] | MaL;ZhaoJ J;WangJ G et al.Magnetic Properties of Transition-metal Irmpurities in Silicon Quantum Dots[J].Physical Review B,2007,75:045312-045318. |
| [23] | Buchholz D B;Chang R P H;Song J H et al.Room-temperature Ferromagnetism in Cu-doped ZnO Thin Films[J].Applied Physics Letters,2005,87:082504-082503. |
| [24] | Wang J;Han J G .A Computational Investigation of Copper-doped Germanium and Germanium Clusters by the Density-functional Theroy[J].Journal of Chemical Physics,2005,123(24):244303-244312. |
| [25] | Xiao C;Hagelberg F;Lester W A .Geometric,Energetic,and Bonding Properties of Neutral and Charged Coppex-doped Silicon Ousters[J].Physical Review B,2002,66:075425-075423. |
| [26] | C.Xiao;F.Hagelberg .Charge transfer mechanism in Cu-doped silicon clusters: a density functional study[J].Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems,2000(1/3):241-257. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%