Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations

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Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparent ... continued below

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Schleife, A & Bechstedt, F February 15, 2012.

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Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparent conducting oxides in good agreement with experiment.

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PDF-file: 28 pages; size: 0.2 Mbytes

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  • Presented at: SPIE Photonics West, San Francisco, CA, United States, Jan 21 - Jan 26, 2012

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  • Report No.: LLNL-PROC-529812
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 1035970
  • Archival Resource Key: ark:/67531/metadc840360

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  • February 15, 2012

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  • May 19, 2016, 3:16 p.m.

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  • Dec. 1, 2016, 1:34 p.m.

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Schleife, A & Bechstedt, F. Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations, article, February 15, 2012; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc840360/: accessed May 27, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.