Electronic structure and optical properties of Co doped AlN from First-principles Study

Author

Dai, Yun-Xiao ; Guo, Zhi-You ; Zhao, Hong-Tao ; Yan, Wei-Cong ; Wang, Peng

Author_Institution

Inst. of Optoelectron. Mater. & Technol., South China Normal Univ., Guangzhou, China

fYear

2010

fDate

3-6 Dec. 2010

Firstpage

1

Lastpage

4

Abstract

The geometrical structure and Hubbard U parameter optimization and correction of Co doped 48-atom supercell of AlN was optimiazed by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory (DFT), combined with the generalized gradient approximation (GGA) in this paper.The structure of Co doped AlN, bands and optical properties have been calculated and analyzed.The results show that Compared with the undoped AlN, Co doped AlN have band gap decreased and the absorption for the UV - visible light was enhanced.

Keywords

III-V semiconductors; ab initio calculations; aluminium compounds; cobalt; density functional theory; energy gap; gradient methods; lattice constants; pseudopotential methods; semimagnetic semiconductors; ultraviolet spectra; visible spectra; wide band gap semiconductors; 48-atom supercell; AlN:Co; Hubbard U parameter optimization; UV-visible light absorption; band gap; density functional theory; electronic structure; first-principles study; generalized gradient approximation; geometrical structure; optical properties; total-energy plane; ultrasoft pseudopotential method; Absorption; Adaptive optics; Dielectrics; Doping; Optical reflection; Optimization; Photonic band gap; AlN; Co; Frist-principles; optical properties;

fLanguage

English

Publisher

ieee

Conference_Titel

Advances in Optoelectronics and Micro/Nano-Optics (AOM), 2010 OSA-IEEE-COS

Conference_Location

Guangzhou

Print_ISBN

978-1-4244-8393-8

Electronic_ISBN

978-1-4244-8392-1

Type

conf

DOI

10.1109/AOM.2010.5713540

Filename

5713540