Quantum Confinement Effects and Electronic Properties of SnO2 Quantum Wires and Dots
文献类型：期刊论文
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| 作者 | Deng HX (Deng Hui-Xiong); Li SS (Li Shu-Shen); Li JB (Li Jingbo); Li, JB, Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, POB 912, Beijing 100083, Peoples R China. E-mail Address: jbli@semi.ac.cn |
| 刊名 | journal of physical chemistry c
 ; JOURNAL OF PHYSICAL CHEMISTRY C
|
| 出版日期 | 2010 ; 2010 |
| 卷号 | 114期号:11页码:4841-4845 |
| 关键词 | 1ST-PRINCIPLES CALCULATIONS 1st-principles Calculations Molecular-dynamics Indium-phosphide Exciton-states Small Pbse Nanocrystals Photoluminescence Generation Nanowires MOLECULAR-DYNAMICS INDIUM-PHOSPHIDE EXCITON-STATES SMALL PBSE NANOCRYSTALS PHOTOLUMINESCENCE GENERATION NANOWIRES |
| 通讯作者 | li, jb, chinese acad sci, inst semicond, state key lab superlattices & microstruct, pob 912, beijing 100083, peoples r china. e-mail address: jbli@semi.ac.cn |
| 合作状况 | 其它 |
| 英文摘要 | on the basis of the density functional theory (dft) within local density approximations (lda) approach, we calculate the band gaps for different size sno2 quantum wire (qws) and quantum dots (qds). a model is proposed to passivate the surface atoms of sno2 qws and qds. we find that the band gap increases between qws and bulk evolve as delta e-g(wire) = 1.74/d(1.20) as the effective diameter d decreases, while being delta e-g(dot) = 2.84/d(1.26) for the qds. though the similar to d(1.2) scale is significantly different from similar to d(2) of the effective mass result, the ratio of band gap increases between sno2 qws and qds is 0.609, very close to the effective mass prediction. we also confirm, although the lds calculations underestimate the band gap, that they give the trend of band gap shift as much as that obtained by the hybrid functional (pbe0) with a rational mixing of 25% fock exchange and 75% of the conventional perdew-burke-ernzerhof (pbe) exchange functional for the sno2 qws and qds. the relative deviation of the lda calculated band gap difference lambda e-g compared with the corresponding pbe0 results is only within 5%. additionally, it is found the states of valence band maximum (vbm) and conduction band minimum (cbm) of sno2 qws or qds have a mostly p- and s-like envelope function symmetry, respectively, from both lda and pbe0 calculations.; On the basis of the density functional theory (DFT) within local density approximations (LDA) approach, we calculate the band gaps for different size SnO2 quantum wire (QWs) and quantum dots (QDs). A model is proposed to passivate the surface atoms of SnO2 QWs and QDs. We find that the band gap increases between QWs and bulk evolve as Delta E-g(wire) = 1.74/d(1.20) as the effective diameter d decreases, while being Delta E-g(dot) = 2.84/d(1.26) for the QDs. Though the similar to d(1.2) scale is significantly different from similar to d(2) of the effective mass result, the ratio of band gap increases between SnO2 QWs and QDs is 0.609, very close to the effective mass prediction. We also confirm, although the LDS calculations underestimate the band gap, that they give the trend of band gap shift as much as that obtained by the hybrid functional (PBE0) with a rational mixing of 25% Fock exchange and 75% of the conventional Perdew-Burke-Ernzerhof (PBE) exchange functional for the SnO2 QWs and QDs. The relative deviation of the LDA calculated band gap difference Lambda E-g compared with the corresponding PBE0 results is only within 5%. Additionally, it is found the states of valence band maximum (VBM) and conduction band minimum (CBM) of SnO2 QWs or QDs have a mostly p- and s-like envelope function symmetry, respectively, from both LDA and PBE0 calculations.; submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-04-13t02:10:42z no. of bitstreams: 1 quantum confinement effects and electronic properties of sno2 quantum wires and dots.pdf: 3354452 bytes, checksum: 6bdadf4b2b53684362b58d71d5214e24 (md5); approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-04-13t02:30:14z (gmt) no. of bitstreams: 1 quantum confinement effects and electronic properties of sno2 quantum wires and dots.pdf: 3354452 bytes, checksum: 6bdadf4b2b53684362b58d71d5214e24 (md5); made available in dspace on 2010-04-13t02:30:14z (gmt). no. of bitstreams: 1 quantum confinement effects and electronic properties of sno2 quantum wires and dots.pdf: 3354452 bytes, checksum: 6bdadf4b2b53684362b58d71d5214e24 (md5) previous issue date: 2010; national science fund for distinguished young scholar 60925016；national high technology research and development program of china 2009aa034101；national basic research program of china g2009cb929300； national natural science foundation of china 60521001 and 607706; 其它 |
| 学科主题 | 半导体物理 ; 半导体物理 |
| 收录类别 | SCI |
| 资助信息 | national science fund for distinguished young scholar 60925016；national high technology research and development program of china 2009aa034101；national basic research program of china g2009cb929300； national natural science foundation of china 60521001 and 607706 |
| 语种 | 英语 ; 英语 |
| 资助机构 | National Science Fund for Distinguished Young Scholar 60925016；National High Technology Research and Development program of China 2009AA034101；National Basic Research Program of China G2009CB929300； National Natural Science foundation of China 60521001 and 607706 |
| 公开日期 | 2010-04-13 ; 2010-04-13 ; 2010-10-15 |
| 源URL | [http://ir.semi.ac.cn/handle/172111/11137]  |
| 专题 | 半导体研究所_半导体超晶格国家重点实验室 |
| 通讯作者 | Li, JB, Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, POB 912, Beijing 100083, Peoples R China. E-mail Address: jbli@semi.ac.cn |
| 推荐引用方式 GB/T 7714 | Deng HX ,Li SS ,Li JB ,et al. Quantum Confinement Effects and Electronic Properties of SnO2 Quantum Wires and Dots, Quantum Confinement Effects and Electronic Properties of SnO2 Quantum Wires and Dots[J]. journal of physical chemistry c, JOURNAL OF PHYSICAL CHEMISTRY C,2010, 2010,114, 114(11):4841-4845, 4841-4845. |
| APA | Deng HX ,Li SS ,Li JB ,&Li, JB, Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, POB 912, Beijing 100083, Peoples R China. E-mail Address: jbli@semi.ac.cn.(2010).Quantum Confinement Effects and Electronic Properties of SnO2 Quantum Wires and Dots.journal of physical chemistry c,114(11),4841-4845. |
| MLA | Deng HX ,et al."Quantum Confinement Effects and Electronic Properties of SnO2 Quantum Wires and Dots".journal of physical chemistry c 114.11(2010):4841-4845. |
入库方式： OAI收割
来源：半导体研究所
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