Structural, electronic, and optical properties of oxygen defects in Zn3N2

被引：29

作者：

Long, Run ^{[1
]}

Dai, Ying ^{[1
]}

Yu, Lin ^{[1
]}

Guo, Meng ^{[1
]}

Huang, Baibiao ^{[1
]}

机构：

[1] Shandong Univ, Sch Phys & Microelect, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2007年 / 111卷 / 13期

关键词：

D O I：

10.1021/jp0667902

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural, electronic, and optical properties of oxygen-defective Zn3N2 were studied by means of density functional theory. The geometry optimization result shows that pure Zn3N2 is cubic in structure, which is in agreement with experiment. Our results indicate that Zn3N2 with nitrogen replaced by oxygen is more stable than that with interstitial oxygen and the substitutional oxygen for nitrogen in defective Zn3N2 is responsible for the n-type conduction character. The possible optical transition mechanisms are discussed.

引用

页码：3379 / 3383

页数：5

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