Next Article in Journal
Next Article in Special Issue
Previous Article in Journal
Previous Article in Special Issue
Materials 2012, 5(12), 2486-2497; doi:10.3390/ma5122486
Article

First Principles Study on Electronic Structure and Optical Properties of Ternary GaAs:Bi Alloy

, * ,
,
 and
Received: 16 July 2012; in revised form: 20 August 2012 / Accepted: 21 November 2012 / Published: 26 November 2012
(This article belongs to the Special Issue Compound Semiconductor Materials)
Download PDF [441 KB, uploaded 26 November 2012]
Abstract: 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.
Keywords: band structure; partial density of states; optical properties; first principles band structure; partial density of states; optical properties; first principles
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

Yu, L.; Li, D.; Zhao, S.; Li, G.; Yang, K. First Principles Study on Electronic Structure and Optical Properties of Ternary GaAs:Bi Alloy. Materials 2012, 5, 2486-2497.

AMA Style

Yu L, Li D, Zhao S, Li G, Yang K. First Principles Study on Electronic Structure and Optical Properties of Ternary GaAs:Bi Alloy. Materials. 2012; 5(12):2486-2497.

Chicago/Turabian Style

Yu, Lifei; Li, Dechun; Zhao, Shengzhi; Li, Guiqiu; Yang, Kejian. 2012. "First Principles Study on Electronic Structure and Optical Properties of Ternary GaAs:Bi Alloy." Materials 5, no. 12: 2486-2497.


Materials EISSN 1996-1944 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert