Journal
MATERIALS
Volume 5, Issue 12, Pages 2486-2497Publisher
MDPI
DOI: 10.3390/ma5122486
Keywords
band structure; partial density of states; optical properties; first principles
Categories
Funding
- National Science Foundation of China [60876056, 21173134]
- National Municipal Science and Technology Project [2008ZX05011-002]
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The electronic structure and optical properties of ternary GaAs: Bi alloy are investigated by first principles calculations. It is found that the band gap of GaAs1-xBix decreases monotonously with the increasing of Bi concentration, resulting in the fundamental absorption edge and main absorption peaks of GaAs1-xBix shifting toward lower energy with the increase of the Bi content. The optical constants of GaAs1-xBix, such as the optical absorption coefficient, refractive index, extinction coefficient and optical conductivity, are greater than those of pure GaAs when x > 3.1%, but less than those of pure GaAs when x < 3.1%, which is primarily decided by the intraband level repulsions between Bi-induced states and host states on the valence bands; the contribution of Bi-6s, Bi-6p orbitals and Ga-4p, Ga-4s orbitals on conduction bands is also crucial. Bi doping plays an important role in the modulation of the static dielectric constant and the static refractive index. These results suggest a promising application of GaAs1-xBix alloy as a semiconductor saturable absorber.
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