The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations

被引：36

作者：

Voros, Marton ^{[1
]}

Deak, Peter ^{[2
]}

Frauenheim, Thomas ^{[2
]}

Gali, Adam ^{[2
]}

机构：

[1] Budapest Univ Technol & Econ, Dept Atom Phys, H-1111 Budapest, Hungary

[2] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany

来源：

APPLIED PHYSICS LETTERS | 2010年 / 96卷 / 05期

关键词：

ab initio calculations; hydrogenation; nanostructured materials; silicon compounds; surface reconstruction; APPROXIMATION;

D O I：

10.1063/1.3308495

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NCs) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.

引用

页数：3

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