Electronic state calculations of Si quantum dots: Oxidation effects
Electronic state calculations of Si quantum dots: Oxidation effects
复制标题
硅量子点的电子态计算：氧化效应
DOI：
10.1103/physrevb.69.165324
复制
发表时间：
2004
影响因子：
3.7
通讯作者：
M. Nishida
中科院分区：
文献类型：
--
作者：
M. Nishida
利用扩展的huckel型非正交紧密结合方法，计算了球形si35h36量子点（QDs）表面上与氧反键的二氢化硅构型的电子态。提出的背键氧化解释了在多孔硅中观察到的氧化引起的发光峰能量红移。发现硅量子点与氧背键的能带边缘之间的光学跃迁与氢覆盖的情况一样允许偶极子跃迁。并与双键氧构型的计算结果进行了比较。
Electronic states for the configuration of a Si dihydride backbonded to oxygen on the H-covered surface of spherical Si 3 5 H 3 6 quantum dots (QDs) are calculated self-consistently using the extended Huckel-type nonor-thogonal tight-binding method. The proposed backbond oxidation accounts for oxidation-induced redshifts in luminescence-peak energy observed in porous Si. It is found that optical transitions between the band edges in the Si QD backbonded to oxygen are dipole allowed as in the H-covered case. A comparison is made with a calculation for the double-bonded oxygen configuration.