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.

Graphical abstract

中文翻译：

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DFT / TDDFT研究含Se和X（Ga，P，S）的双掺杂双层石墨烯

摘要

通过DFT方法计算了一个单层中包含Se杂质，另一个单层中包含X（= Ga，P，S）的双掺杂双层石墨烯（BLG）的电子，磁和光学性质。给定能带结构和DOS图，对于Se-P掺杂的BLG为半金属，对于Se-Ga为金属，对于Se-S掺杂的BLG，观察到半导体性能。通过绘制等势面，自旋极化和PDOS的图表来分析这些特性。通过使用TDDFT方法计算光学性能，我们发现了一些在硒化镓掺杂的BLG中形成表面等离激元的证据。由于它们的杂质，这三个结构在紫外线范围内的吸收光谱彼此之间存在显着差异。最后，在大多数光学变量中，

图形概要