Origin of band-gap bowing in wurtzite AlN1−xPx alloys. (November 2016)

• Record Type: Journal Article
• Authors: Winiarski, M.J.
• Is Part Of: Scripta materialia. Volume 124(2016)
• Page Start: 63
• Page End: 66
• Publication Date: 2016-11
• Subjects: Semiconductors -- Nitrides -- Alloys -- Electronic structure -- Ab initio calculation; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2016.06.042
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: The structural and electronic properties of AlN1− x P x semiconductors have been investigated from first principles within the density functional theory (DFT). An anomalously large bowing of calculated band-gaps was revealed in these materials. For low P contents x, in homogeneous atomic configurations of the alloy, this effect originates from the hybridised P 3p and N 2p bands located above the valence band maximum of the host AlN system. Such a band-gap bowing is strongly enhanced in clustered configurations of atoms in studied alloys as a result of broadening and incorporation of these states into the main valence band region. Graphical abstract: