Journal
PHYSICA B-CONDENSED MATTER
Volume 406, Issue 17, Pages 3247-3255Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2011.05.034
Keywords
FP-LMTO; Superlattices; Ground state properties; Electronic properties; Optical properties
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Funding
- King Saud University [RPG-VPP-088]
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An accurate ab initio full potential linear muffin-tin orbital method has been used to investigate the structural, electronic and optical properties of BP, BAs and their (BP)(n)/(BAs)(n) superlattices (SLs). The exchange-correlation potential is treated with the local density approximation of Perdew and Wang (LDA-PW). The calculated structural properties of BP and BAs compounds are in good agreement with available experimental and theoretical data. It is found that BP, BAs and their alloys exhibit an indirect fundamental band gap. The fundamental band gap decreases with increasing the number of monolayer n. The optical properties show that the static dielectric constant significantly decreases in superlattices compared to their binary compounds. (C) 2011 Elsevier B.V. All rights reserved.
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