NDLI: Two-dimensional aluminium, gallium, and indium metallic crystals by first-principles design

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Two-dimensional aluminium, gallium, and indium metallic crystals by first-principles design

Content Provider	Scilit
Author	Anam, Bushra Gaston, Nicola
Copyright Year	2020
Description	Journal: Journal of Physics: Condensed Matter Rapidly emerging two-dimensional (2D) atomic layer crystals exhibit diverse, tunable electronic properties. They appear to be more flexible than 3D crystals with greater versatility and improved functionality in a wide range of potential applications. Among these 2D materials, metallic crystals are relatively unexplored although two allotropes of gallenene (2D gallium) have been synthesized on a range of substrates. Based on these experimental findings, we investigate systematically the group 13 metals using first-principles density functional theory calculations and an unbiased structural search. In this study, the electronic structure, bonding characteristics, and phonon properties of predicted 2D allotropes of group 13 metals are calculated, including the expected effects of strain induced by substrates on the dynamical stability. Theoretical results predict that most group 13 elements have one or more stable 2D allotropes with the preferred allotrope depending on the cell shape relaxation and strain, indicating that the substrate will determine the overall allotrope preferred. This demonstrates a new avenue for the discovery of thermodynamically stable 2D metallic layers, with properties potentially suitable for electronic and optoelectronic applications.
Related Links	https://iopscience.iop.org/article/10.1088/1361-648X/abd3d9/pdf
ISSN	09538984
e-ISSN	1361648X
DOI	10.1088/1361-648x/abd3d9
Journal	Journal of Physics: Condensed Matter
Issue Number	12
Volume Number	33
Language	English
Publisher	IOP Publishing
Publisher Date	2020-12-15
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Condensed Matter Applied Physics Condensed Matter Physics 2d Aluminium 2d Gallium 2d Indium 2d Metallic Crystals Density Functional Theory (dft)
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science

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