Title :
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
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;
Conference_Titel :
Information Technology and Applications, 2009. IFITA '09. International Forum on
Conference_Location :
Chengdu
Print_ISBN :
978-0-7695-3600-2
DOI :
10.1109/IFITA.2009.73
