Gas adsorption effects on electronic and magnetic properties of triangular graphene antidot lattices

Zahra Talebi Esfahani; Alireza Saffarzadeh; Ahmad Akhound; Amir Abbas Sabouri Dodaran

doi:10.1016/j.susc.2020.121688

paper

Gas adsorption effects on electronic and magnetic properties of triangular graphene antidot lattices

arXiv:2007.11253 · doi:10.1016/j.susc.2020.121688

Abstract

The adsorption effects of small molecules (H $_{2}$ O, CO, NH $_{3}$ , NO $_{2}$ ) and large molecules (Tetracyanoquinodimethane (TCNQ) and Tetrafluoro-tetracyanoquinodimethane (F4TCNQ)) on electronic and magnetic properties of two triangular graphene antidot lattices (GALs), $[10, 3, 6]_{R T A}$ and $[10, 5]_{E T A}$ , are investigated by means of first-principles calculations. We find that CO, NO $_{2}$ , TCNQ, and F4TCNQ molecules are chemisorbed by both antidots, whereas NH $_{3}$ is physisorbed (chemisorbed) by $[10, 5]_{E T A}$ ( $[10, 3, 6]_{R T A}$ ) structure. H $_{2}$ O, CO, NH $_{3}$ molecules reveal no significant effect on electronic and magnetic properties of these antidot structures. The adsorbed NO $_{2}$ molecules affect the energy gap of GALs by changing their electronic structure from semiconducting to half-metal nature. This suggests that both GALs can act as efficient NO $_{2}$ sensors. The adsorption of TCNQ and F4TCNQ molecules on GALs induces flat bands in the vicinity of the Fermi energy and also turn the electronic structure of antidot lattices to half-metallicity. Among the small and large molecules, NO $_{2}$ molecules induce the most total magnetic moment, paving the way to make magnetic GAL-based devices.

8 pages, 6 figures

Gas adsorption effects on electronic and magnetic properties of triangular graphene antidot lattices

Abstract

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