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Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study
Physica E: Low-dimensional Systems and Nanostructures ( IF 3.3 ) Pub Date : 2021-01-11 , DOI: 10.1016/j.physe.2021.114619
Bing-Yi Yu , You Xie , Xiu Wu , Yue Gao , Su-Fang Wang , Jian-Min Zhang

Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (Ydouble bondB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μB only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μB and 0.56 μB in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (Ydouble bondB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices.



中文翻译:

AlY(Y 双键B,N,O)双掺杂双石墨烯的结构和电子性质:密度泛函理论研究

双石墨烯是具有固有直接带隙的新型二维半导体碳同素异形体。为了探索双石墨烯的优异性能和潜在应用,我们对Al和Y(Y(Y)的双掺杂)对双石墨烯的结构,电子和磁性进行了第一原理密度泛函理论计算。双键B,N,O)原子在不同的位置(正,对和对)。所有Al-Y双掺杂双石墨烯(AlY-TG)系统的形成过程都是放热的,并形成稳定的双掺杂结构,最稳定的结构是AlB-TG系统。对于相同掺杂位置处的B,N或O原子,稳定性按AlB-TG,AlN-TG和AlO-TG的顺序降低。在AlB和AlN掺杂的情况下,双掺杂调节双石墨烯的带隙。当使用AlO掺杂时,观察到从半导体材料到金属的过渡,而在原位观察到AlB掺杂从直接半导体到间接半导体的过渡。对于位于不同掺杂位点的不同Y原子,观察到了AlY-TG系统的不同磁矩。AlN-TG系统保持非磁性,μ仅在间位点,和所述的AlO-TG系统具有0.50的磁矩μ和0.56 μ分别在邻位和间位点,。而且,不同的掺杂浓度可以有效地影响AlY-TG系统的电子结构和磁性。对于在中间位的掺杂浓度为5.6%和11.1%,AlB-TG系统表现出具有高自旋极化的金属特性。结果表明,可以通过Al-Y(Y 双键B,N,O)双重掺杂来调节孪晶石墨烯的电子和磁性,这表明孪生石墨烯在纳米磁体和自旋电子器件中具有潜在的应用。

更新日期:2021-01-16
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