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Applied Physics Letters / Volume 97 / Issue 9 / STRUCTURAL, MECHANICAL, THERMODYNAMIC, AND OPTICAL PROPERTIES OF CONDENSED MATTER

Appl. Phys. Lett. 97, 091902 (2010); http://dx.doi.org/10.1063/1.3485297 (3 pages)

Accurate ab initio predictions of III–V direct-indirect band gap crossovers

Jeremy W. Nicklas and John W. Wilkins

Department of Physics, The Ohio State University, Columbus, Ohio 43210, USA

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(Received 16 May 2010; accepted 12 August 2010; published online 30 August 2010)

We report the compositional dependence of the electronic band structure for a range of III–V alloys. Standard density functional theory is insufficient to mimic the electronic gap energies at different symmetry points of the Brillouin zone. The Heyd–Scuseria–Ernzerhof hybrid functional with screened exchange accurately reproduces the experimental band gaps and, more importantly, the alloy concentration of the direct-indirect gap crossovers for the III–V alloys studied here: AlGaAs, InAlAs, AlInP, InGaP, and GaAsP.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, aluminium compounds, Brillouin zones, density functional theory, energy gap, gallium arsenide, gallium compounds, III-V semiconductors, indium compounds

PACS

  • 71.20.Nr

    Semiconductor compounds

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3485297

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    sX-LDA on cubic AlGaN, band gap crossover not yet experimentally measured. B. Lee and L. -W. Wang, Phys. Rev. B 73, 153309 (2006).

    HSE on InGaN, no band gap crossover exists for this alloy. P. G. Moses and C. G. Van de Walle, Appl. Phys. Lett. 96, 021908 (2010)APPLAB000096000002021908000001.

    J. Heyd, G. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)JCPSA6000118000018008207000001
    124, 219906 (2006)JCPSA6000124000021219906000001.

    J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).

    J. Paier, M. Marsman, K. Hummer, G. Kresse, I. Gerber, and J. Angyan, J. Chem. Phys. 124, 154709 (2006)JCPSA6000124000015154709000001
    125, 249901 (2006)JCPSA6000125000023239901000001.

    I. Vurgaftman, J. Meyer, and L. Ram-Mohan, J. Appl. Phys. 89, 5815 (2001)JAPIAU000089000011005815000001
    and references therein.

    W. Yi, V. Narayanamurti, H. Lu, M. A. Scarpulla, A. C. Gossard, Y. Huang, J. -H. Ryou, and R. D. Dupuis, Appl. Phys. Lett. 95, 112102 (2009)APPLAB000095000011112102000001.

    S. Wei, L. Ferreira, J. Bernard, and A. Zunger, Phys. Rev. B 42, 9622 (1990).

    P. Blöchl, Phys. Rev. B 50, 17953 (1994).

    A. Onton and R. J. Chicotka, J. Appl. Phys. 41, 4205 (1970)JAPIAU000041000010004205000001.

    Y. Ishitani, E. Nomoto, T. Tanaka, and S. Minagawa, J. Appl. Phys. 81, 1763 (1997)JAPIAU000081000004001763000001.

    M. Bugajski, A. M. Kontkiewicz, and H. Mariette, Phys. Rev. B 28, 7105 (1983), and references therein.


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