First principles study on electronic structure and optical properties of pure and Au or Ag doped zinc blende ZnS

Author

Chen, Changpeng

Author_Institution

Sch. of Sci., Wuhan Univ. of Technol., Wuhan, China

fYear

2011

fDate

26-28 July 2011

Firstpage

5865

Lastpage

5868

Abstract

The electronic structure and optical properties of pure and Au or Ag doped zinc blende ZnS were calculated by first principles ultrasoft pseudo potential approach of the plane wave based on the density functional theory. The calculated results show that the density of states near Fermi energy level is derived from Au 5d and Ag 4d states. Besides, the optical dielectric function graph shows an obvious red shift and a new peak of optical absorption appeared at the lower energy side after doping with Au and Ag.

Keywords

Fermi level; II-VI semiconductors; ab initio calculations; band structure; density functional theory; electronic density of states; gold; pseudopotential methods; semiconductor doping; silver; zinc compounds; Fermi energy level; ZnS:Ag; ZnS:Au; density functional theory; density-of-states; electronic structure; first principles study; optical absorption; optical dielectric function graph; optical properties; plane wave based approach; red shift; ultrasoft pseudopotential approach; Absorption; Doping; Gold; Impurities; Optical sensors; Photonic band gap; Zinc; Au or Ag doped; density functional theory; zinc blende ZnS;

fLanguage

English

Publisher

ieee

Conference_Titel

Multimedia Technology (ICMT), 2011 International Conference on

Conference_Location

Hangzhou

Print_ISBN

978-1-61284-771-9

Type

conf

DOI

10.1109/ICMT.2011.6002620

Filename

6002620