First-principles study on the electronic structures and structural stability of cd-doped zno
文献类型：期刊论文
| 作者 | Pu Chun-Ying1; Tang Xin2; Lu Hai-Feng3; Zhang Qing-Yu1 |
| 刊名 | Acta physica sinica
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 60期号:3页码:9 |
| 关键词 | Density-functional theory Zncdo alloy Density of states Formation enthalpy |
| ISSN号 | 1000-3290 |
| 通讯作者 | Zhang qing-yu(qyzhang@dlut.edu.cn) |
| 英文摘要 | The vasp (vienna ab-initio simulation package) based on the density-functional theory (dft) method combined with projector augmented wave (paw) method is used to calculate the lattice parameters, band gap, density of states (dos), and formation enthalpy of zncdo alloy by considering all the doping configurations. the calculation results indicate that the average parameters of wurtzite (wz) zn1-xcdxo alloy, alpha and c, increase linearly, but the ratio of c/alpha does not change obviously with the increase of cd content. with increasing cd content, the band gap is reduced and the variation of band gap can be fitted by e-g(x) =3.28 - 5.04x + 4.60x(2), which is consistent with the experimental results. at a given cd content, different doping configurations result in different eg values, being one of the reasons of widening of the photoluminescence spectra of zncdo alloy. the dos of wz-zncdo alloy in conduction band is shifted towards the lower energy side after cd doping, causing the reduction of band gap. the reduction of band gap can be attributed to the contribution of 5s states of cd. by comparing the formation enthalpy of wz-zncdo with those of zinc blende and rocksalt zncdo alloys, we find that the wurtzite phase of zncdo can coexist with zinc blende phase in the range of cd content from 0.25 to 0.75 and will transit to the rocksalt phase at the cd content of about 0.80. |
| WOS关键词 | AUGMENTED-WAVE METHOD ; VAPOR-PHASE EPITAXY ; WURTZITE ZNO ; FILMS ; PHOTOLUMINESCENCE ; TEMPERATURE ; LAYERS |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000288925700082 |
| 出版者 | CHINESE PHYSICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374142 |
| 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, Sch Phys & Optoelect Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China 2.Guilin Univ Technol, Coll Mat Sci & Engn, Guilin 541004, Peoples R China 3.Chinese Acad Sci, Comp Network Informat Ctr, Super Comp Ctr, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pu Chun-Ying,Tang Xin,Lu Hai-Feng,et al. First-principles study on the electronic structures and structural stability of cd-doped zno[J]. Acta physica sinica,2011,60(3):9. |
| APA | Pu Chun-Ying,Tang Xin,Lu Hai-Feng,&Zhang Qing-Yu.(2011).First-principles study on the electronic structures and structural stability of cd-doped zno.Acta physica sinica,60(3),9. |
| MLA | Pu Chun-Ying,et al."First-principles study on the electronic structures and structural stability of cd-doped zno".Acta physica sinica 60.3(2011):9. |
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