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New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel

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Publicat a:Nanomaterials vol. 14, no. 21 (2024), p. 1706-1722
Autor principal: Estefanía, Germán
Altres autors: López, María J, Alonso, Julio A
Publicat:
MDPI AG
Matèries:
Boron
Atomic structure
Nanoparticles
Carbon
Energy gap
Infrared detectors
Nickel
Adsorption
Computer simulation
Energy
Decoration
Graphene
Two dimensional materials
Accés en línia:Citation/Abstract
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Resum:The decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three Ni atoms per hexagon, the BGDY structure is approximately maintained. Decoration with six Ni atoms per hexagon leads to the formation of a novel, very stable two-dimensional material in which the hexagonal structure of BGDY is substantially distorted. The Ni-doped materials have a semiconductor character, and the electronic band gap width can be tailored by varying the amount of adsorbed Ni. BGDY-2Ni, BGDY-3Ni, and BGDY-6Ni have electronic band gaps promising for infrared detectors. This work shows that computer simulation helps to discover new materials by the functionalization of layered carbon materials with metal atoms.
ISSN:2079-4991
DOI:10.3390/nano14211706
Font:Materials Science Database