Influence of Bi alloying on GaAs valence band structure

Cooper, Joshua J. P.; Mitchell, Jared W.; Smolenski, Shane; Wen, Ming; Downey, Eoghan; Jozwiak, Chris; Bostwick, Aaron; Rotenberg, Eli; Sun, Kai; Zgid, Dominika; Jo, Na Hyun; Goldman, Rachel S.

doi:10.1103/l95h-x9kd

Influence of Bi alloying on GaAs valence band structure

Journal Article · Mon Dec 22 00:00:00 EST 2025 · Physical Review Materials

DOI:https://doi.org/10.1103/l95h-x9kd· OSTI ID:3017834

^[1]; ^[1]; ^[1]; ^[1]; Downey, Eoghan ^[1]; Jozwiak, Chris ^[2]; Bostwick, Aaron ^[2]; Rotenberg, Eli ^[2]; Sun, Kai ^[1]; ^[1]; ^[1]; ^[1]

Univ. of Michigan, Ann Arbor, MI (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)

Bi alloying is predicted to transform GaAs from a semiconductor to a topological insulator or semimetal. To date, studies of the GaAs_1−xBi_x alloy band structure have been limited, and the origins of Bi-induced enhancement of the spin-orbit splitting energy, Δ_SO, are unresolved. Here, in this study, we present high-resolution angle-resolved photoemission spectroscopy of droplet-free epitaxial GaAs_1−xBi_x films with x_Bi = 0.06. In addition to quantifying the Bi-induced shifts of the light-hole and heavy-hole valence bands, we probe the origins of the Bi-enhanced Δ_SO. Using exact-two-component density functional theory calculations, we identify the key role of Bi p-orbitals in the upward shift of the light-hole and heavy-hole bands that results in the Bi-enhanced Δ_SO.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

Other Award/Contract Number:: DMR-2309029
ECCS2240388
DMR1810280
DMR-2337535

OSTI ID:: 3017834

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 12 Vol. 9; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (38)

P y SCF: the Python-based simulations of chemistry framework : The PySCF program Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340	journal	September 2017
Synthesis and some properties of ZnSe: GaAs solid solutions Ku, S. M.; Bodi, L. J. Journal of Physics and Chemistry of Solids, Vol. 29, Issue 12 https://doi.org/10.1016/0022-3697(68)90001-2	journal	December 1968
Optical dielectric function and electronic band structure of dilute GaAsBi-GaAs multiquantum wells by using variable angle spectroscopic ellipsometry Manzoor, Muhammad Zeewaqar; Zide, Joshua; Ahmad, Zahoor Optik, Vol. 267 https://doi.org/10.1016/j.ijleo.2022.169745	journal	October 2022
Non-stoichiometric GaAsBi/GaAs (100) molecular beam epitaxy growth Bastiman, F.; Mohmad, A. R. B.; Ng, J. S. Journal of Crystal Growth, Vol. 338, Issue 1 https://doi.org/10.1016/j.jcrysgro.2011.07.036	journal	January 2012
Kinetically limited growth of GaAsBi by molecular-beam epitaxy Ptak, A. J.; France, R.; Beaton, D. A. Journal of Crystal Growth, Vol. 338, Issue 1 https://doi.org/10.1016/j.jcrysgro.2011.10.040	journal	January 2012
Molecular beam epitaxy growth of GaAsBi using As2 and As4 Richards, Robert D.; Bastiman, Faebian; Hunter, Christopher J. Journal of Crystal Growth, Vol. 390 https://doi.org/10.1016/j.jcrysgro.2013.12.008	journal	March 2014
Domains of molecular beam epitaxial growth of Ga(In)AsBi on GaAs and InP substrates Bennarndt, Wolfgang; Boehm, Gerhard; Amann, Markus-Christian Journal of Crystal Growth, Vol. 436 https://doi.org/10.1016/j.jcrysgro.2015.11.021	journal	February 2016
The effect of III:V ratio on compositional and microstructural properties of GaAs1-xBix (0 0 1) Carter, B. A.; Caro, V.; Yue, L. Journal of Crystal Growth, Vol. 548 https://doi.org/10.1016/j.jcrysgro.2020.125815	journal	October 2020
Field-Dependent Measurement of GaAs Composition by Atom Probe Tomography Di Russo, Enrico; Blum, Ivan; Houard, Jonathan Microscopy and Microanalysis, Vol. 23, Issue 6 https://doi.org/10.1017/S1431927617012582	journal	November 2017
Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations Pollak, Patrik; Weigend, Florian Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00593	journal	July 2017
Valence band engineering of GaAsBi for low noise avalanche photodiodes Liu, Yuchen; Yi, Xin; Bailey, Nicholas J. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-24966-0	journal	August 2021
Effect of molecular beam epitaxy growth conditions on the Bi content of GaAs1−xBix Lu, X.; Beaton, D. A.; Lewis, R. B. Applied Physics Letters, Vol. 92, Issue 19 https://doi.org/10.1063/1.2918844	journal	May 2008
Semiconducting and other major properties of gallium arsenide Blakemore, J. S. Journal of Applied Physics, Vol. 53, Issue 10 https://doi.org/10.1063/1.331665	journal	October 1982
Unusual broadening of E and E + ΔSO transitions in GaAsBi studied by electromodulation spectroscopy Kudrawiec, R.; Kopaczek, J.; Sitarek, P. Journal of Applied Physics, Vol. 111, Issue 6 https://doi.org/10.1063/1.3692763	journal	March 2012
The electronic band structure of GaBiAs/GaAs layers: Influence of strain and band anti-crossing Batool, Z.; Hild, K.; Hosea, T. J. C. Journal of Applied Physics, Vol. 111, Issue 11 https://doi.org/10.1063/1.4728028	journal	June 2012
Growth of high Bi concentration GaAs _1−x Bi _x by molecular beam epitaxy Lewis, R. B.; Masnadi-Shirazi, M.; Tiedje, T. Applied Physics Letters, Vol. 101, Issue 8 https://doi.org/10.1063/1.4748172	journal	August 2012
Digging up bulk band dispersion buried under a passivation layer Kobayashi, Masaki; Muneta, Iriya; Schmitt, Thorsten Applied Physics Letters, Vol. 101, Issue 24 https://doi.org/10.1063/1.4770289	journal	December 2012
Mechanisms of droplet formation and Bi incorporation during molecular beam epitaxy of GaAsBi Vardar, G.; Paleg, S. W.; Warren, M. V. Applied Physics Letters, Vol. 102, Issue 4 https://doi.org/10.1063/1.4789369	journal	January 2013
Influence of surface reconstruction on dopant incorporation and transport properties of GaAs(Bi) alloys Field, R. L.; Occena, J.; Jen, T. Applied Physics Letters, Vol. 109, Issue 25 https://doi.org/10.1063/1.4971998	journal	December 2016
Gaussian and plane-wave mixed density fitting for periodic systems Sun, Qiming; Berkelbach, Timothy C.; McClain, James D. The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4998644	journal	October 2017
Effect of thermal annealing on the optical and structural properties of (311)B and (001) GaAsBi/GaAs single quantum wells grown by MBE Alghamdi, Haifa; Gordo, Vanessa Orsi; Schmidbauer, Martin Journal of Applied Physics, Vol. 127, Issue 12 https://doi.org/10.1063/1.5140447	journal	March 2020
Recent developments in the P y SCF program package Sun, Qiming; Zhang, Xing; Banerjee, Samragni The Journal of Chemical Physics, Vol. 153, Issue 2 https://doi.org/10.1063/5.0006074	journal	July 2020
Influence of non-stoichiometry and local atomic environments on carrier transport in GaAs1−x−yNxBiy alloys Mitchell, J. W.; Greenhill, C. M.; Huang, T. -Y. Applied Physics Letters, Vol. 124, Issue 15 https://doi.org/10.1063/5.0187750	journal	April 2024
Derivation of 12- and 14-band k · p Hamiltonians for dilute bismide and bismide-nitride semiconductors Broderick, Christopher A.; Usman, Muhammad; O'Reilly, Eoin P. Semiconductor Science and Technology, Vol. 28, Issue 12 https://doi.org/10.1088/0268-1242/28/12/125025	journal	November 2013
Ideal near-Dirac triple-point semimetal in III-V semiconductor alloys Fang, Zhenyao; Gao, Heng; Venderbos, Jörn W. F. Physical Review B, Vol. 101, Issue 12 https://doi.org/10.1103/PhysRevB.101.125202	journal	March 2020
Theoretical study of the effects of isovalent coalloying of Bi and N in GaAs Janotti, A.; Wei, Su-Huai; Zhang, S. B. Physical Review B, Vol. 65, Issue 11 https://doi.org/10.1103/PhysRevB.65.115203	journal	February 2002
Similar and dissimilar aspects of III − V semiconductors containing Bi versus N Zhang, Yong; Mascarenhas, A.; Wang, L. -W. Physical Review B, Vol. 71, Issue 15 https://doi.org/10.1103/PhysRevB.71.155201	journal	April 2005
Tight-binding analysis of the electronic structure of dilute bismide alloys of GaP and GaAs Usman, Muhammad; Broderick, Christopher A.; Lindsay, Andrew Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/PhysRevB.84.245202	journal	December 2011
Modeling Bi-induced changes in the electronic structure of GaAs 1 − x Bi x alloys Virkkala, Ville; Havu, Ville; Tuomisto, Filip Physical Review B, Vol. 88, Issue 23 https://doi.org/10.1103/PhysRevB.88.235201	journal	December 2013
Resonant state due to Bi in the dilute bismide alloy GaAs 1 − x Bi x Joshya, R. S.; Ptak, A. J.; France, R. Physical Review B, Vol. 90, Issue 16 https://doi.org/10.1103/PhysRevB.90.165203	journal	October 2014
Nontrivial Z 2 topology in bismuth-based III-V compounds Huang, Huaqing; Liu, Jianpeng; Duan, Wenhui Physical Review B, Vol. 90, Issue 19 https://doi.org/10.1103/PhysRevB.90.195105	journal	November 2014
Direct observation of the E − resonant state in GaA s 1 − x B i x Alberi, K.; Beaton, D. A.; Mascarenhas, A. Physical Review B, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevB.92.241201	journal	December 2015
Configuration dependence of band-gap narrowing and localization in dilute GaAs 1 − x Bi x alloys Bannow, Lars C.; Rubel, Oleg; Badescu, Stefan C. Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.205202	journal	May 2016
Full-Zone Spin Splitting for Electrons and Holes in Bulk GaAs and GaSb Luo, Jun-Wei; Bester, Gabriel; Zunger, Alex Physical Review Letters, Vol. 102, Issue 5 https://doi.org/10.1103/PhysRevLett.102.056405	journal	February 2009
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Origin of deep localization in GaAs1−xBix and its consequences for alloy properties Alberi, K.; Fluegel, B.; Beaton, D. A. Physical Review Materials, Vol. 2, Issue 11 https://doi.org/10.1103/PhysRevMaterials.2.114603	journal	November 2018
Electronic properties of GaAsBi(001) alloys at low Bi content Honolka, J.; Hogan, C.; Vondráček, M. Physical Review Materials, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevMaterials.3.044601	journal	April 2019
Introduction to x-ray photoelectron spectroscopy Stevie, Fred A.; Donley, Carrie L. Journal of Vacuum Science & Technology A, Vol. 38, Issue 6 https://doi.org/10.1116/6.0000412	journal	December 2020

Similar Records

The effect of Bi composition to the optical quality of GaAs{sub 1-x}Bi{sub x}

Journal Article · Mon Jul 25 00:00:00 EDT 2011 · Applied Physics Letters · OSTI ID:22027692

Experimental and theoretical studies of band gap alignment in GaAs{sub 1−x}Bi{sub x}/GaAs quantum wells

Journal Article · Sat Dec 20 23:00:00 EST 2014 · Journal of Applied Physics · OSTI ID:22402806

Theory of the electronic structure of dilute bismide and bismide-nitride alloys of GaAs: Tight-binding and k.p models

Journal Article · Tue Dec 03 23:00:00 EST 2013 · AIP Conference Proceedings · OSTI ID:22261791

Influence of Bi alloying on GaAs valence band structure

Citation Formats

References (38)

Similar Records

Related Subjects