Title :
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
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;
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
DOI :
10.1109/AOM.2010.5713540
