Study on the Electronic Structure and Optical Properties for BaSi2

Author

Feng-Juan, Zhao ; Quan, Xie ; Qian, Chen ; Chuang-Hua, Yang

Author_Institution

Inst. of new type Optoelectron. Mater. & Technol., Guizhou Univ., Guiyang, China

Volume

3

fYear

2009

fDate

15-17 May 2009

Firstpage

32

Lastpage

35

Abstract

The electronic structure, densities of states and optical properties of the stable orthorhombic BaSi₂ have been calculated using the first-principle density function theory pseudopotential method. The results show that BaSi₂ is an indirect semiconductor with the band gap of 1.086 eV, the conduction bands are mainly composed of Ba 6s, 5d as well as Si 3p, the valence bands of BaSi₂ are mainly composed of Si 3p, 3s and Ba 5d. The calculated dielectric function of BaSi₂ shows that it possesses anisotropic character, the biggest peak of absorption coefficient is 2.15 times 10₅ cm^-1.

Keywords

absorption coefficients; barium compounds; conduction bands; density functional theory; dielectric function; electronic density of states; pseudopotential methods; semiconductor thin films; valence bands; BaSi₂; absorption coefficient; conduction bands; densities of states; dielectric function; electronic structure; first-principle density function theory pseudopotential method; stable orthorhombic BaSi₂; valence bands; Absorption; Density functional theory; Dielectrics; Information technology; Lattices; Optical materials; Photonic band gap; Semiconductivity; Silicon; Substrates; BaSi2; electronic structure; first-principles; optical properties;

fLanguage

English

Publisher

ieee

Conference_Titel

Information Technology and Applications, 2009. IFITA '09. International Forum on

Conference_Location

Chengdu

Print_ISBN

978-0-7695-3600-2

Type

conf

DOI

10.1109/IFITA.2009.73

Filename

5232052