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中国物理学会期刊

Si3N4Si量子点电子结构的理论研究

CSTR: 32037.14.aps.43.424

THEORETICAL STUDIES ABOUT ELECTRONIC STRUCTURES OF Si3N4 AND Si QUANTUM DOTS

CSTR: 32037.14.aps.43.424
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  • 采用经表面优化的对称球形团簇作Si3N4,Si晶态量子点的模型,利用紧束缚近似和recursion方法研究了它们的电子结构,给出了导带底和价带顶位置随量子点尺寸的变化。得到了328原子Si3N4量子点、323原子Si量子点的中心原子局域态密度及平均态密度,并讨论了态密度和光谱结构的关系,中心原子局域态密度能较好地描述量子点的光谱,这一点得到了实验结果的证实。

     

    The studies about the electronic structures of Si3N4 and Si crystalline quantum dots by the tight-binding approximation and the recursion method are presented, in which spherical clusters with high symmetry and optimized surface are used as models of the quantum dots. The variations of the positions of the top of valence band and the bottom of conduction band following the size change of guantum dot are given. The local and average densities of state (DOS) of the central atom in 328-atom Si3N4 quantum dot and 323-atom Si quantum dot have been calculated, and the relations between DOS and spectral structures have been discussed. From the discussions, it is concluded that local DOS of central atom can give good descriptions of optical spectra of quantum dots. which has been proved by experimental results.

     

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