Structural and electronic properties of wurtzite Bx Al1-x N from first-principles calculations

Handle URI:
http://hdl.handle.net/10754/625612
Title:
Structural and electronic properties of wurtzite Bx Al1-x N from first-principles calculations
Authors:
Zhang, Muwei; Li, Xiaohang ( 0000-0002-4434-365X )
Abstract:
The structural and electronic properties of wurtzite BAlN (0≤x≤1) are studied using density functional theory. The change of lattice parameters with increased B composition shows small bowing parameters and thus slightly nonlinearity. The bandgap exhibits strong dependence on the B composition, where transition from direct to indirect bandgap occurs at a relatively low B composition (x∼0.12) is observed, above which the bandgap of BAlN maintained indirect, thus desirable for low-absorption optical structures. The Γ-A and Γ-K indirect bandgaps are dominant at lower and higher B compositions, respectively. Density of states (DOS) of the valence band is susceptible to the B incorporation. Strong hybridization of Al, B, and N in p-states leads to high DOS near the valence band maximum. The hybridization of Al and B in s-states at lower B compositions and p-states of B at higher B compositions give rise to high DOS near lower end of the upper valence band. Charge density analysis reveals the B-N chemical bond is more covalent than the Al-N bond. This will lead to more covalent crystal with increasing B composition. Dramatic change of the heavy hole effective mass is found due to significant curvature increase of the band by minor B incorporation.
KAUST Department:
King Abdullah University of Science and Technology (KAUST); Advanced Semiconductor Laboratory; Thuwal 23955-6900 Saudi Arabia
Citation:
Zhang M, Li X (2017) Structural and electronic properties of wurtzite B x Al1-x N from first-principles calculations. physica status solidi (b) 254: 1600749. Available: http://dx.doi.org/10.1002/pssb.201600749.
Publisher:
Wiley-Blackwell
Journal:
physica status solidi (b)
KAUST Grant Number:
BAS/1/1664-01-01; BAS/1/1664-01-07
Issue Date:
14-Jun-2017
DOI:
10.1002/pssb.201600749
Type:
Article
ISSN:
0370-1972
Sponsors:
The authors would like to acknowledge the support of Gulf Cooperation Council (GCC) Research Program REP/1/3189-01-01, KAUST Baseline BAS/1/1664-01-01, and KAUST Equipment Fund BAS/1/1664-01-07.
Additional Links:
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201600749/full
Appears in Collections:
Articles

Full metadata record

DC FieldValue Language
dc.contributor.authorZhang, Muweien
dc.contributor.authorLi, Xiaohangen
dc.date.accessioned2017-10-03T12:49:29Z-
dc.date.available2017-10-03T12:49:29Z-
dc.date.issued2017-06-14en
dc.identifier.citationZhang M, Li X (2017) Structural and electronic properties of wurtzite B x Al1-x N from first-principles calculations. physica status solidi (b) 254: 1600749. Available: http://dx.doi.org/10.1002/pssb.201600749.en
dc.identifier.issn0370-1972en
dc.identifier.doi10.1002/pssb.201600749en
dc.identifier.urihttp://hdl.handle.net/10754/625612-
dc.description.abstractThe structural and electronic properties of wurtzite BAlN (0≤x≤1) are studied using density functional theory. The change of lattice parameters with increased B composition shows small bowing parameters and thus slightly nonlinearity. The bandgap exhibits strong dependence on the B composition, where transition from direct to indirect bandgap occurs at a relatively low B composition (x∼0.12) is observed, above which the bandgap of BAlN maintained indirect, thus desirable for low-absorption optical structures. The Γ-A and Γ-K indirect bandgaps are dominant at lower and higher B compositions, respectively. Density of states (DOS) of the valence band is susceptible to the B incorporation. Strong hybridization of Al, B, and N in p-states leads to high DOS near the valence band maximum. The hybridization of Al and B in s-states at lower B compositions and p-states of B at higher B compositions give rise to high DOS near lower end of the upper valence band. Charge density analysis reveals the B-N chemical bond is more covalent than the Al-N bond. This will lead to more covalent crystal with increasing B composition. Dramatic change of the heavy hole effective mass is found due to significant curvature increase of the band by minor B incorporation.en
dc.description.sponsorshipThe authors would like to acknowledge the support of Gulf Cooperation Council (GCC) Research Program REP/1/3189-01-01, KAUST Baseline BAS/1/1664-01-01, and KAUST Equipment Fund BAS/1/1664-01-07.en
dc.publisherWiley-Blackwellen
dc.relation.urlhttp://onlinelibrary.wiley.com/doi/10.1002/pssb.201600749/fullen
dc.subjectBAlNen
dc.subjectBand structureen
dc.subjectEffective massen
dc.subjectFirst-principles calculationsen
dc.titleStructural and electronic properties of wurtzite Bx Al1-x N from first-principles calculationsen
dc.typeArticleen
dc.contributor.departmentKing Abdullah University of Science and Technology (KAUST); Advanced Semiconductor Laboratory; Thuwal 23955-6900 Saudi Arabiaen
dc.identifier.journalphysica status solidi (b)en
kaust.authorZhang, Muweien
kaust.authorLi, Xiaohangen
kaust.grant.numberBAS/1/1664-01-01en
kaust.grant.numberBAS/1/1664-01-07en
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