Theoretical and experimental studies of electronic band structure for GaSb_1-xBi_x in the dilute Bi regime

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Polak, MP, Scharoch, P, Kudrawiec, R, Kopaczek, J, Winiarski, MJ, Linhart, WM, Rajpalke, MK, Yu, KM, Jones, TS, Ashwin, MJ ORCID: 0000-0001-8657-8097 et al (show 1 more authors) and Veal, TD ORCID: 0000-0002-0610-5626 (2014) Theoretical and experimental studies of electronic band structure for GaSb_1-xBi_x in the dilute Bi regime. JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47 (35). p. 355107.

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Abstract

Photoreflectance (PR) spectroscopy was applied to study the band gap in GaSb1-xBix alloys with Bi< 5%. Obtained results have been interpreted in the context of ab initio electronic band structure calculations in which the supercell (SC) based calculations are joined with the alchemical mixing (AM) approximation applied to a single atom in the cell. This approach, which we call SC-AM, allows on the one hand to study alloys with a very small Bi content, and on the other hand to avoid limitations characteristic of a pure AM approximation. It has been shown that the pure AM does not reproduce the GaSb1-xBix band gap determined from PR while the agreement between experimental data and the ab initio calculations of the band gap obtained within the SC-AM approach is excellent. These calculations show that the incorporation of Bi atoms into the GaSb host modifies both the conduction and the valence band. The shift rates found in this work are respectively -26.0meV per % Bi for the conduction band and 9.6meV per % Bi for the valence band that consequently leads to a reduction in the band gap by 35.6meV per % Bi. The shifts found for the conduction and valence band give a ∼27% (73%) valence (conduction) band offset between GaSb 1-xBix and GaSb. The rate of the Bi-related shift for the split-off band is -7.0meV per % Bi and the respective increase in the spin-orbit split-off is 16.6meV per % Bi. © 2014 IOP Publishing Ltd.

Item Type:	Article
Additional Information:	## TULIP Type: Articles/Papers (Journal) ##
Uncontrolled Keywords:	GaSbBi, electronic structure, ab initio
Divisions:	Faculty of Science and Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	14 May 2021 07:39
Last Modified:	17 Oct 2023 02:05
DOI:	10.1088/0022-3727/47/35/355107
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3122605

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• Theoretical and experimental studies of electronic band structure for GaSb1-xBix in the dilute Bi regime. (deposited 29 Mar 2021 13:48)
  • Theoretical and experimental studies of electronic band structure for GaSb_1-xBi_x in the dilute Bi regime. (deposited 14 May 2021 07:39) [Currently Displayed]