Density Functional Theory Study on the Optical Properties of Mn-doped GaN

被引：0

作者：

胡晓琳 ^{[1
]}

李俊篯 ^{[1
]}

章永凡 ^{[1
]}

李浩宏 ^{[1
]}

李奕 ^{[1
]}

机构：

[1] College of Chemistry and Chemical Engineering,Fuzhou University

来源：

Chinese Journal of Structural Chemistry | 2010年 / 29卷 / 03期

基金：

中国国家自然科学基金;

关键词：

TDDFT; gallium nitride; optical property; Mn-doped GaN;

D O I：

10.14102/j.cnki.0254-5861.2010.03.002

中图分类号：

O472.3 [];

学科分类号：

070205 ; 080501 ; 0809 ; 080903 ;

摘要：

The absorption and emission spectra of the wurtzite Mn-doped GaN were calculated with cluster models.The predicted lattice parameters become slightly larger than those of undoped cluster.The average bond length of Mn-N is longer than that of Ga-N.Spin density shows that one Mn atom in these clusters has four single electrons with the same direction of the spin polarity.The new energy level with light Mn-doping appears at 1.37 eV above the valance band.The absorption spectra of Mn-doped GaN cover the visible light region.The calculated emission spectra show that the green luminescence of GaN material in experiment did not result from Mn dopant.With the increase of Mn doping,the emission intensity of yellow or blue band increases to different extent and the band-to-band emission band shows red shift from peak at 3.34 to 3.24 eV.

引用

页码：476 / 482

页数：7

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