Uncovering New Buckled Structures of Bilayer GaN: A First-Principles Study

Lu, A, Yayama, T, Morishita, T, Spencer, M and Nakanishi, T 2019, 'Uncovering New Buckled Structures of Bilayer GaN: A First-Principles Study', Journal of Physical Chemistry C, vol. 123, no. 3, pp. 1939-1947.

Document type: Journal Article
Collection: Journal Articles

Title Uncovering New Buckled Structures of Bilayer GaN: A First-Principles Study
Author(s) Lu, A
Yayama, T
Morishita, T
Spencer, M
Nakanishi, T
Year 2019
Journal name Journal of Physical Chemistry C
Volume number 123
Issue number 3
Start page 1939
End page 1947
Total pages 9
Publisher American Chemical Society
Abstract New structures of bilayer GaN displaying buckling are revealed, and their structural and electronic properties are studied using first-principles calculations. Layered GaN is a promising two-dimensional material of the III-V family with a sizable band gap. The impact of buckling and the difference in atomic structure of the different models lead to significant changes in the electronic structure, including an indirect-to-direct band gap transition. Because of the small energy difference between different models, it can be expected that at room temperature, regions of the material may have different structures that coexist. The possibility to tailor the structural and electronic properties of bilayer GaN by applying an external strain is also explored. Under tensile strain, all structures tend to become flat, whereas under biaxial compressive strain, buckled structures are favored, with an indirect-to-direct band gap transition.
Subject Structural Chemistry and Spectroscopy
Keyword(s) gallium nitride
DOI - identifier 10.1021/acs.jpcc.8b09973
Copyright notice © 2018 American Chemical Society.
ISSN 1932-7447
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