Title :
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
Abstract :
Using first-principles calculations in the generalized gradient approximation (GGA), the fundamental properties of BxIn1-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 B0.25In0.75P alloy, the effects of alloying boron on the electronic states of BxIn1-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 (Γ15v-Γ1c) 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; B0.25In0.75P; 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;
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
DOI :
10.1109/SOPO.2010.5504396
