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Electronic band-edge structure, effective masses, and optical absorption of Si1-xGex using an extended FPLAPW/VCA/LDA+U computational method
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-9050-5445
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2006 (English)In: Brazilian journal of physics, ISSN 0103-9733, E-ISSN 1678-4448, Vol. 36, no 2 A, 447-450 p.Article in journal (Refereed) Published
Abstract [en]

Electronic band-edge structure and optical properties of Si 1-xGex are investigated theoretically emloying a full-potential linearized augmented plane wave (FPLAPW) method. The exchange-correlation potential in the local density approximation (LDA) is corrected by an on-site Coulomb potential (i.e., within the LDA.+USIC approach) acting asymmetrically on the atomic-like orbitals in the muffin-tin spheres. The electronic structure of the Si1-xGex is calculated self-consistently, assuming a Td symmetrized Hamiltonian and a linear behavior of the valence-band eigenfunctions for Si, SiGe, and Ge with respect to Ge composition x, assuming randomly alloyed crystal structure, i.e., a "virtual-crystal like" approximation (VGA). We show that this approach yields accurate band-gap energies, effective masses, dielectric function, and optical properties of Si1-xGex. We perform absorption measurements showing the band-gap energy for x < 0.25.

Place, publisher, year, edition, pages
2006. Vol. 36, no 2 A, 447-450 p.
Keyword [en]
FPLAPW/VCA/LDA+U, Optical properties, Si1-xGex
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-156326ISI: 000238575800058ScopusID: 2-s2.0-33746073747OAI: diva2:766847
12th Brazilian Workshop on Semiconductor Physics (BWSP-12). Sao Jode dos Campos, BRAZIL. APR 04-08, 2005

QC 20141128

Available from: 2014-11-28 Created: 2014-11-26 Last updated: 2015-10-15Bibliographically approved

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