Electronic Structures of Two-Dimensional PC6-Type Materials

Two-dimensional (2D) materials may exhibit intriguing band structure features (e.g., Dirac points), that lay far away from the Fermi level. They are, thus, not usable in applications. The semiconducting 2D material PC6 has two Dirac cones above and below the Fermi level. Therefore, it is an ideal pl...

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Bibliographic Details
Published in:arXiv.org 2021-09
Main Authors: Springer, Maximilian A, Brumme, Thomas, Kuc, Agnieszka, Heine, Thomas
Format: Article
Language:English
Subjects:
Adatoms
Band structure of solids
Cones
Electrons
Fermi level
Graphene
Hydrogen atoms
Playgrounds
Two dimensional materials
Unit cell
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Summary:Two-dimensional (2D) materials may exhibit intriguing band structure features (e.g., Dirac points), that lay far away from the Fermi level. They are, thus, not usable in applications. The semiconducting 2D material PC6 has two Dirac cones above and below the Fermi level. Therefore, it is an ideal playground to demonstrate chemical functionalization methods for shifting the Fermi level in order to access interesting band structure features. PC6 is based on the sqrt(7) x sqrt(7)R19.1deg super cell of graphene with two carbon atoms per unit cell substituted by phosphorous. It is demonstrated how substitution with other heteroatoms that contain a different number of valence electrons, the Dirac points can be accessed. Alternatively, hydrogen atoms can be used as adatoms at the heteroatom sites. This increases electron filling and shifts the Fermi level upwards.
ISSN:2331-8422