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THE EUROPEAN PHYSICAL JOURNAL B

Regular Article

A DFT/TDDFT study on dual doped bilayer graphene containing Se and X (Ga,P,S) Yadollah Safaei Ardakani 1 and Mahmood Moradi 1,2,a 1 2

Department of Physics, College of Sciences, Shiraz University, Shiraz 71946-84795, Iran Institute of Nanotechnology, Shiraz University, Shiraz 71454, Iran Received 30 November 2019 / Received in final form 8 April 2020 Published online 1 June 2020 c EDP Sciences / Societ`

a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 Abstract. The electronic, magnetic and optical properties of dual doped bilayer graphene (BLG), containing the impurity of Se in one monolayer, and X (= Ga, P, S) in other one, were calculated by DFT approach. Given the band structures and DOS diagrams, for the Se-P doped BLG the half-metallic, for the case of Se-Ga the metallic, and for the Se-S doped BLG the semiconductor behavior was observed. These properties were analyzed by plotting the diagrams of equipotential surfaces, spin polarization and PDOS. By calculating the optical properties using TDDFT approach, we found some evidences for the formation of surface plasmons in the Se-Ga doped BLG. Due to their impurities, the absorption spectrums of the three structures in the UV range have significant differences with respect to each other. Finally, in the most optical variables, according to the similarity of Se and Ga atoms in their closed-shell cores, in Se-Ga doped BLG the peaks are stronger and sharper.

1 Introduction In the last few decades till now, many studies have been done on the physical properties of graphite, including electronic, structural properties, diamagnetism and phase analysis of quantum oscillations [1–5]. From two decades ago, these studies focused on graphite structures with a low number of layers, especially bilayer graphene (BLG). Unconventional quantum Hall effect, weak localization, Landau level degeneracy, interplanar binding and gap tunability through electric field effect, are among the issues on which extensive studies have been carried out on the bilayer graphene [6–9]. In recent years, researchers have become interested in new aspects of the bilayer graphene, including optical properties [10,11], adsorption properties [12–14] and the presence of impurities [15,16]. In the field of optics, as there are many advocates for surface and volumetric plasmons and the absorption of ultraviolet waves, the bilayer graphene has also been considered as a good candidate for these topics [17–19]. On the other, the study on the magnetic properties of bilayer graphene continues [20,21]. In this context, spintronics and half metals are currently popular topics. The selenium has many applications, including the production of Li-Se batteries and chalcogenide glasses [22–24]. Selenium impurity is used to enhance the photocatalytic and photoelectrochemical properties of various materials a

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[25]. In recent years, selenium impurity has been used to increase the adsorption capacity of differen