First-Principles Study of Fundamental Properties of BxIn1-XP Alloys

Author

Xiong, Deping ; Wang, Qi ; Luo, Li ; Wang, Yinhai ; Huang, Yongqing ; Ren, Xiaomin

Author_Institution

Sch. of Phys. & Optoelectron. Eng., Guangdong Univ. of Technol., Guangzhou, China

fYear

2010

fDate

19-21 June 2010

Firstpage

1

Lastpage

4

Abstract

Using first-principles calculations in the generalized gradient approximation (GGA), the fundamental properties of B_xIn_1-xP alloys are investigated. The composition dependence of the lattice constant has been estimated from total energy calculations. By calculated the total density of states (DOS) of the relaxed B_0.25In_0.75P alloy, the effects of alloying boron on the electronic states of B_xIn_1-xP alloy are analyzed. Using 32-atom special quasirandom structure (SQS16) to model a random alloy, in the boron composition of 0-18.75% range, a large (6.5eV) and relatively composition -independent band-gap (Γ_15v-Γ_1c) bowing parameter is obtained; addition of small amount of boron to InP will raise the band-gap.

Keywords

III-V semiconductors; ab initio calculations; alloying additions; boron compounds; density functional theory; electronic density of states; energy gap; indium compounds; lattice constants; 32-atom special quasirandom structure bowing parameter; B_0.25In_0.75P; alloying; composition dependent lattice constant; composition-independent band gap; first-principles study; generalized gradient approximation; relaxed alloy; total density of states; total energy calculations; Alloying; Boron alloys; Gallium arsenide; III-V semiconductor materials; Indium phosphide; Lattices; Optoelectronic devices; Photonic band gap; Physics; Substrates;

fLanguage

English

Publisher

ieee

Conference_Titel

Photonics and Optoelectronic (SOPO), 2010 Symposium on

Conference_Location

Chengdu

Print_ISBN

978-1-4244-4963-7

Electronic_ISBN

978-1-4244-4964-4

Type

conf

DOI

10.1109/SOPO.2010.5504396

Filename

5504396