Article detail · 2015
Hexagonal AlN: Dimensional-crossover-driven band-gap transition
Journal
Physical Review BISSN 1098-0121
The ISSN points to another catalog journal; the name is from the YÖKSİS record.
- Year
- 2015
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue Physical Review B
- Catalog match (ISSN) Physical Review B - Condensed Matter and Materials Physics
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
OpenAlex · English
Motivated by a recent experiment that reported the successful synthesis of hexagonal $(h)$ AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of $h$-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk $h$-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at $274 {\text{cm}}^{\ensuremath{-}1}$ and an ${E}_{g}$ mode at $703 {\text{cm}}^{\ensuremath{-}1}$, which are observable by Raman measurements. In addition, single-layer $h$-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, $A{A}^{\ensuremath{'}}$-type stacking is found to be the most favorable one, and interlayer interaction is strong. While $N$-layered $h$-AlN is an indirect-band-gap semiconductor for $N=1\ensuremath{-}9$, we predict that thicker structures $(N\ensuremath{\ge}10)$ have a direct band gap at the $\ensuremath{\Gamma}$ point. The number-of-layer-dependent band-gap transitions in $h$-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.
Topics
Citations
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167 citations
OpenAlex cited_by_count (cache / database)
28 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
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