Quantum Confinement Effects and Electronic Properties of SnO2 Quantum Wires and Dots

被引:61
作者
Deng, Hui-Xiong [1 ]
Li, Shu-Shen [1 ]
Li, Jingbo [1 ]
机构
[1] Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China
基金
中国国家自然科学基金; 国家高技术研究发展计划(863计划);
关键词
1ST-PRINCIPLES CALCULATIONS; MOLECULAR-DYNAMICS; INDIUM-PHOSPHIDE; EXCITON-STATES; SMALL PBSE; NANOCRYSTALS; PHOTOLUMINESCENCE; GENERATION;
D O I
10.1021/jp911035z
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
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.
引用
收藏
页码:4841 / 4845
页数:5
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