Theoretical prediction of electronic structures and optical properties of Y-doped γ-Si3N4

被引：13
|
作者：
Xu, M. [1 ,2 ,3 ,4 ]
Ding, Y. C. [1 ,2 ,3 ]
Xiong, G. [1 ,2 ]
Zhu, W. J. [1 ,2 ]
He, H. L. [1 ,2 ]
机构：
[1] Sichuan Normal Univ, Lab Low Dimens Struct Phys, Inst Solid State Phys, Chengdu 610068, Peoples R China
[2] Sichuan Normal Univ, Sch Phys & Elect Engn, Chengdu 610068, Peoples R China
[3] Chengdu Univ Informat Technol, Dept Optoelect Technol, Chengdu 610225, Peoples R China
[4] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2008年 / 403卷 / 13-16期
关键词：
electronic structures; optical property; doping; gamma-Si3N4;
D O I：
10.1016/j.physb.2008.01.042
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The crystal structures, electronic structures, and optical properties of Y-doped gamma-Si3N4 were studied by using first-principles calculations based upon the density functional theory with Perdew-Burke-Enzerh (PBE) generalized gradient approximation (GGA). The band gap (E-g) of Y-doped gamma-Si3N4 is found to significantly decrease in comparison to that Of gamma-Si3N4. The calculated E-g suggests that gamma-Si3N4 doped with low Y content can be used in the window or absorption material of solar cell, while those doped with high Y concentrations can show metal behavior. The calculation of optical properties shows that the static dielectric constant of gamma-Si3N4 doped with Y is much higher than that of the undoped gamma-Si3N4, implying its special applications in electronics and optics. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：2515 / 2520
页数：6
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