First-principles study of electronic structure for cd-doped wurtzite zno
文献类型：期刊论文
| 作者 | Tang Xin1; Leu Hai-Feng2; Ma Chun-Yu1; Zhao Ji-Jun3; Zhang Qing-Yu1 |
| 刊名 | Acta physica sinica
 |
| 出版日期 | 2008-02-01 |
| 卷号 | 57期号:2页码:1066-1072 |
| 关键词 | Density functional theory Electronic structures Cd-doped zno |
| ISSN号 | 1000-3290 |
| 通讯作者 | Zhang qing-yu(qyzhang@dlut.edu.cn) |
| 英文摘要 | Using the density-functional theory (dft) combined with the projector augumented wave (paw) method, we have investigated the electronic structure of cd-doped wurtzite zno. analysis of the band structures, density of states (dos) and partial density of states (pdos) of cdxzn1-xo shows that the valence band maximum (vbm) is determined by o-2p states and the conduction band minimum (cbm) is occupied by the hybrid cd-5s and zn-4s orbital. the energy of cbm decreases and the energy of vbm increases with increasing cd-doped concentrations. both effects lead to narrowing of the band gap. furthermore, it was found that cd-doped can cause tensile strain in the crystal structure, which also reduces the band gap. |
| WOS关键词 | AUGMENTED-WAVE METHOD ; ROOM-TEMPERATURE ; ANATASE TIO2 ; II-VI ; SEMICONDUCTORS ; FILMS ; MOLECULES ; EXCHANGE ; SOLIDS |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000253432100070 |
| 出版者 | CHINESE PHYSICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374109 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Zhang Qing-Yu |
| 作者单位 | 1.Dalian Univ Technol, State Key Lab Mat Modificat Laser Ion Electron Be, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Super Compotting Ctr, Comp Network Informat Ctr, Beijing 100080, Peoples R China 3.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tang Xin,Leu Hai-Feng,Ma Chun-Yu,et al. First-principles study of electronic structure for cd-doped wurtzite zno[J]. Acta physica sinica,2008,57(2):1066-1072. |
| APA | Tang Xin,Leu Hai-Feng,Ma Chun-Yu,Zhao Ji-Jun,&Zhang Qing-Yu.(2008).First-principles study of electronic structure for cd-doped wurtzite zno.Acta physica sinica,57(2),1066-1072. |
| MLA | Tang Xin,et al."First-principles study of electronic structure for cd-doped wurtzite zno".Acta physica sinica 57.2(2008):1066-1072. |
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