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Title: First-principles studies on molecular beam epitaxy growth of GaAs 1-xBi x

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 tomore » the substrate.« less
Authors:
; ; ; ; ; ; ;
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 92 Journal Issue: 3; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1194271

Luo, Guangfu, Yang, Shujiang, Li, Jincheng, Arjmand, Mehrdad, Szlufarska, Izabela, Brown, April S., Kuech, Thomas F., and Morgan, Dane. First-principles studies on molecular beam epitaxy growth of GaAs1-xBix. United States: N. p., Web. doi:10.1103/PhysRevB.92.035415.
Luo, Guangfu, Yang, Shujiang, Li, Jincheng, Arjmand, Mehrdad, Szlufarska, Izabela, Brown, April S., Kuech, Thomas F., & Morgan, Dane. First-principles studies on molecular beam epitaxy growth of GaAs1-xBix. United States. doi:10.1103/PhysRevB.92.035415.
Luo, Guangfu, Yang, Shujiang, Li, Jincheng, Arjmand, Mehrdad, Szlufarska, Izabela, Brown, April S., Kuech, Thomas F., and Morgan, Dane. 2015. "First-principles studies on molecular beam epitaxy growth of GaAs1-xBix". United States. doi:10.1103/PhysRevB.92.035415.
@article{osti_1194271,
title = {First-principles studies on molecular beam epitaxy growth of GaAs1-xBix},
author = {Luo, Guangfu and Yang, Shujiang and Li, Jincheng and Arjmand, Mehrdad and Szlufarska, Izabela and Brown, April S. and Kuech, Thomas F. and Morgan, Dane},
abstractNote = {We investigate the molecular beam epitaxy (MBE) growth of GaAs1-xBix 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)-Gasub||Bi surface and a proposed q(1 x 1)-Gasub||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)-Gasub||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.},
doi = {10.1103/PhysRevB.92.035415},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 3,
volume = 92,
place = {United States},
year = {2015},
month = {7}
}

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