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First-principles investigations of manganese oxide (MnOx) complex-sandwiched bilayer graphene systems

机译：锰氧化物（MNOX）复合夹层双层石墨烯系统的第一原理研究

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摘要

In this paper, we calculate the structural, electronic, magnetic and optical parameters of MnOx (x = 0-4), cluster-sandwiched bilayer graphene (Gr) systems, utilizing first-principles calculations with van der Waals corrections implemented with density functional theory (DFT). Charge transfer is observed from the graphene layers to the MnOx clusters, thus producing a hole doping phenomenon in the graphene layers. The MnOx clusters' electronegative nature greatly modifies the electronic structure of bilayer graphene. It is observed that the MnOx clusters' incorporation in bilayer graphene converts zero band gap semimetal bilayer graphene to a half metallic or dilute magnetic semiconducting material. Interestingly, the Gr/MnO3/Gr complex structure displays indirect band gap semiconductor behavior for both spin channels, and has a approximate to 20 meV band gap value. The band gap during spin up and spin down band channels increases as the size of MnOx is increased in between the graphene layers. Through spin density diagrams, it is revealed that the MnOx clusters' incorporation in the graphene layers converts nonmagnetic bilayer graphene to a magnetic substrate. The obtained magnetic moments for Gr/Mn/Gr, Gr/MnO/Gr, Gr/MnO2/Gr, Gr/MnO3/Gr and Gr/MnO4/Gr, sandwiched bilayer graphene systems were found to be 3.53 (B), 3.03 (B), 2.46 (B), 1.03 (B) and 0.00 (B), respectively. Through density of states (DOS) plots, it is inferred that the d orbitals of the Mn atoms are mainly responsible for the generation of magnetic moments in the given bilayer graphene systems. The optical parameters, specifically absorption, reflectivity and refractive coefficients, were obtained for all given systems. The absorption spectrum of bilayer graphene is improved in the visible range when MnOx clusters are sandwiched between the graphene layers. It is revealed that MnOx clusters' incorporation in bilayer graphene improves these optical parameters in the low lying energy region. The results obtained during this study provide the basis for future experimental extrapolations to make multilayer graphene systems functional for optoelectronic and spintronic applications.
机译：在本文中，我们计算Mnox（X = 0-4），夹带的双层石墨烯（GR）系统的结构，电子，磁性和光学参数，利用用密度泛函理论实现的van der Waals校正的一致性计算（DFT）。从石墨烯层观察到MNOX簇的电荷转移，从而在石墨烯层中产生孔掺杂现象。 MNOX簇的电气负性质大大改变了双层石墨烯的电子结构。观察到Mnox簇的掺入双层石墨烯将零带隙半型双层石墨烯转化为半金属或稀磁半导体材料。有趣的是，GR / MNO3 / GR复杂结构显示两个自旋通道的间接带隙半导体行为，并且具有近似为20MeV带隙值。随着MNOX的尺寸在石墨烯层之间增加，旋转和旋转带通道的带隙增加。通过旋转密度图，揭示了Mnox簇的掺入石墨烯层将非磁性双层石墨烯转化为磁性基材。 GR / MN / GR，GR / MNO / GR，GR / MNO2 / GR，GR / MNO3 / GR和GR / MNO4 / GR，夹着双层石墨烯系统的GR / MNO / GR，GR / MNO2 / GR，GR / MNO2 / GR和GR / MNO4 / GR，为3.53（b），3.03（ b），2.46（b），1.03（b）和0.00（b）。通过状态（DOS）曲线的密度，推断MN原子的D轨道主要负责在给定双层石墨烯系统中产生磁矩。为所有给定的系统获得光学参数，特异性吸收，反射率和折射系数。当MNOX簇夹在石墨烯层之间时，双层石墨烯的吸收光谱在可见范围内得到改善。据透露，Mnox集群在双层石墨烯中的掺入改善了低位能量区域中的这些光学参数。本研究期间获得的结果为未来的实验外推制造多层石墨烯系统，为光电和旋转性应用产生多层石墨烯系统。

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  • 来源
    《RSC Advances》 |2018年第42期|共10页
  • 作者

    Muhammad Rafique; Shuai Yong; Irfan Ahmed; Tan He-Ping;

  • 作者单位

    Harbin Inst Technol Sch Energy Sci &

    Engn 92 West Dazhi St Harbin 150001 Heilongjiang Peoples R China;

    Harbin Inst Technol Sch Energy Sci &

    Engn 92 West Dazhi St Harbin 150001 Heilongjiang Peoples R China;

    Mehran Univ Engn &

    Technol SZAB Campus Khairpur Mirs Pakistan;

    Harbin Inst Technol Sch Energy Sci &

    Engn 92 West Dazhi St Harbin 150001 Heilongjiang Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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