Abstract

A theoretical study of InNBi alloy by using density functional theory is presented. The results show non-linear dependence of the lattice parameters and bulk modulus on Bi composition. The formation energy and thermodynamic stability analysis indicate that the InNBi alloy possesses a stable phase over a wide range of intermediate compositions at a normal growth temperature. The bandgap of InNBi alloy in Wurtzite (WZ) phase closes for Bi composition higher than 1.5625% while that in zinc-blende (ZB) phase decreases significantly at around 356 meV/%Bi. The Bi centered ZB InNBi alloy presents a change from a direct bandgap to an indirect bandgap up to 1.5625% Bi and then an oscillates between indirect bandgap and semi-metallic for 1.5625% to 25% Bi and finally to metallic for higher Bi compositions. For the same Bi composition, its presence in cluster or uniform distribution has a salient effect on band structures and can convert between direct and indirect bandgap or open the bandgap from the metallic gap. These interesting electronic properties enable III-nitride closing the bandgap and make this material a good candidate for future photonic device applications in the mid-infrared to THz energy regime.

Details

Title
Closing the bandgap for III-V nitrides toward mid-infrared and THz applications
Author
Lu, Pengfei 1 ; Liang, Dan 2 ; Chen, Yingjie 3 ; Zhang, Chunfang 4 ; Ruge Quhe 2   VIAFID ORCID Logo  ; Wang, Shumin 5 

1  State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, China; Beijing Computational Science Research Center, Beijing, China 
2  State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, China 
3  School of Information and Communication Engineering, Beijing University of Posts and Telecommunications, Beijing, China 
4  Beijing Computational Science Research Center, Beijing, China 
5  State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai, China; Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology, Gothenburg, Sweden 
Pages
1-10
Publication year
2017
Publication date
Sep 2017
Publisher
Nature Publishing Group
e-ISSN
20452322
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1038/s41598-017-11093-4
ProQuest document ID
1957745334
Copyright
© 2017. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.