First-principles study of one-dimensional quantum-confined H-passivated ultrathin Si films

被引：39

作者：

Agrawal, BK ^{[1
]}

Agrawal, S ^{[1
]}

机构：

[1] Univ Allahabad, Dept Phys, Allahabad 211002, Uttar Pradesh, India

来源：

APPLIED PHYSICS LETTERS | 2000年 / 77卷 / 19期

关键词：

D O I：

10.1063/1.1324727

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

An ab initio study of the electronic structure of the one-dimensional quantum-confined H-passivated crystalline ultrathin Si in large thickness range of 2.7-27.0 Angstrom has been made, employing a self-consistent full potential linear muffin-tin orbital (FPLMTO) method along with the density functional theory in local approximation. Calculations have been performed for a quite big unit cell with sufficient separation between the unit cells to avoid interference effects between the two surfaces of a unit cell as well as between the two successive unit cells. The present results show the absence of overlocalized states in quantum-confined systems and the occurrence of the extended states responsible for the luminescence observed in quantum-confined nanostructures. The presently calculated values of the band gap show an exponential rise with a decrease in the quantum-confined size in the ultrathin film region. The present results have been obtained for a more extended film thickness region as compared to earlier ab initio calculations. (C) 2000 American Institute of Physics. [S0003-6951(00)05145-7].

引用

页码：3039 / 3041

页数：3

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