Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 201, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2021.110907
Keywords
Graphene nanoribbons; Electronic structure; Heteroatom substitution; Spintronics
Categories
Funding
- UFPI, Brazil
- IFPI, Brazil
- DINTER program
- CNPq, Brazil [307927/2017-2, 429785/20186, 310394/2020-1]
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Recent studies have focused on the impact of boron substitution on graphitic nanowiggles, showing significant changes in electronic behavior and the emergence of non-trivial spin-polarized distributions, indicating high potential for application in nanoscale devices.
A variety of graphene nanoribbons with complex edge structures have been synthesized over the last decade, including a rich set of structures where specific carbon atoms are substituted by heteroatoms. While a majority of existing studies have focused on nitrogen substitution, understanding how substitutional boron affects the electronic structure is a fundamental issue of interest, as boron is expected to offer complementary features relative to nitrogen when compared to carbon. We performed first-principles simulations to investigate the electronic properties of boron-substituted graphitic nanowiggles (GNWs). We show that the insertion of a B heteroatom induces marked changes in the electronic behavior of the nanoribbons, as well as the emergence of non-trivial spin-polarized distributions, resulting in systems with high potential for use in nanoscale devices.
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