First-principles studies on molecular beam epitaxy growth of GaAs1-xBix

Luo, Guangfu; Yang, Shujiang; Li, Jincheng; Arjmand, Mehrdad; Szlufarska, Izabela; Brown, April S.; Kuech, Thomas F.; Morgan, Dane

doi:10.1103/PhysRevB.92.035415

Title: First-principles studies on molecular beam epitaxy growth of GaAs_1-xBi_x

Journal Article · Tue Jul 14 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.035415· OSTI ID:1194271

Luo, Guangfu; Yang, Shujiang; Li, Jincheng; Arjmand, Mehrdad; Szlufarska, Izabela; Brown, April S.; Kuech, Thomas F.; Morgan, Dane

We investigate the molecular beam epitaxy (MBE) growth of GaAs_1-xBi_x film using density functional theory with spin-orbit coupling to understand the growth of this film, especially the mechanisms of Bi incorporation. We study the stable adsorption structures and kinetics of the incident molecules (As₂ molecule, Ga atom, Bi atom, and Bi₂ molecule) on the (2 x 1)-Ga_sub||Bi surface and a proposed q(1 x 1)-Ga_sub||AsAs surface has a quasi-(1 x 1) As layer above the Ga-terminated GaAs substrate and a randomly oriented As dimer layer on top. We obtain the desorption and diffusion barriers of the adsorbed molecules and also the reaction barriers of three key processes related to Bi evolution, namely, Bi incorporation, As/Bi exchange, and Bi clustering. The results help explain the experimentally observed dependence of Bi incorporation on the As/Ga ratio and growth temperature. Furthermore, we find that As₂ exchange with Bi of the (2 x 1)-Ga_sub||Bi surface is a key step controlling the kinetics of the Bi incorporation. Finally, we explore two possible methods to enhance the Bi incorporation, namely, replacing the MBE growth mode from codeposition of all fluxes with a sequential deposition of fluxes and applying asymmetric in-plane strain to the substrate.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1194271

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 92 Journal Issue: 3; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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