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首页> 外文期刊>Applied Surface Science >Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study
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Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study

机译：掺杂3d金属三氧化物簇的单层石墨烯的结构，电子和磁性能：第一性原理研究

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摘要

We present first-principles density-functional calculations for the structural, electronic and magnetic properties of monolayer graphene doped with 3d (Ti, V, Cr, Fe, Co, Mn and Ni) metal trioxide TMO3 halogen clusters. In this paper we used two approaches for 3d metal trioxide clusters (i) TMO3 halogen cluster was embedded in monolayer graphene substituting four carbon (C) atoms (ii) three C atoms were substituted by three oxygen (O) atoms in one graphene ring and TM atom was adsorbed at the hollow site of O atoms substituted graphene ring. All the impurities were tightly bonded in the graphene ring. In first case of TMO3 doped graphene layer, the bond length between C-O atom was reduced and bond length between C-O atom was increased. In case of Cr, Fe, Co and Ni atoms substitution in between the O atoms, leads to Fermi level shifting to conduction band thereby causing the Dirac cone to move into valence band, however a band gap appears at high symmetric K-point. In case of TiO3 and VO3 substitution, system exhibits semiconductor properties. Interestingly, TiO3-substituted system shows dilute magnetic semiconductor behavior with 2.00 mu B magnetic moment. On the other hand, the substitution of CoO3, CrO3, FeO3 and MnO3 induced 1.015 mu B, 2.347 Its, 2.084 mu B and 3.584 mu B magnetic moment, respectively. In second case of O atoms doped in graphene and TM atoms adsorbed at the hollow site, the O atom bulges out of graphene plane and bond length between TM-O atom is increased. After TM atoms adsorption at the O substituted graphene ring the Fermi level (E-F) shifts into conduction band. In case of Cr and Ni adsorption, system displays indirect band gap semiconductor properties with 0.0 mu B magnetic moment. Co adsorption exhibits dilute magnetic semiconductor behavior producing 0.916 mu B magnetic moment. Fe, Mn,Ti and V adsorption introduces band gap at high symmetric K-point also inducing 1.54 mu B, 0.9909 mu B, 1.912 mu B, and 0.98 mu B magnetic moments, respectively. Our results show that 3d metal trioxide TMO3 halogen substituted monolayer graphene has potential applications in nanoelectronics, spintronics and magnetic storage devices. (C) 2016 Elsevier B.V. All rights reserved.
机译：我们提供了第一原理密度泛函计算方法，用于掺杂3d（三价）（三价金属）三氧化二钛TMO3卤素簇的单层石墨烯的结构，电子和磁性。在本文中，我们使用了两种方法来处理3d金属三氧化物簇（i）将TMO3卤素簇嵌入单层石墨烯中，用四个碳（C）原子取代（ii）三个碳原子被一个石墨烯环中的三个氧（O）原子取代，并且TM原子被吸附在O原子取代的石墨烯环的中空部位。所有的杂质都紧密地结合在石墨烯环中。在TMO3掺杂的石墨烯层的第一种情况下，C-O原子之间的键长减小，而C-O原子之间的键长增加。如果Cr，Fe，Co和Ni原子在O原子之间被取代，则会导致费米能级移至导带，从而使狄拉克锥进入价带，但在高对称K点处出现了带隙。在TiO3和VO3取代的情况下，系统表现出半导体特性。有趣的是，TiO3取代的体系在2.00μB的磁矩下显示出稀薄的磁半导体性能。另一方面，CoO 3，CrO 3，FeO 3和MnO 3的取代分别引起1.015μB，2.347B，2.084μB和3.584μB的磁矩。在第二种情况下，O原子掺杂在石墨烯中，TM原子吸附在中空部位，O原子从石墨烯平面凸出，TM-O原子之间的键长增加。在TM原子吸附在O取代的石墨烯环上后，费米能级（E-F）转变为导带。在Cr和Ni吸附的情况下，系统显示具有0.0μB磁矩的间接带隙半导体特性。 Co吸附表现出稀磁半导体行为，产生0.916μB磁矩。 Fe，Mn，Ti和V的吸附会在高对称K点处引入带隙，分别引起1.54μB，0.9909μB，1.912μB和0.98μB的磁矩。我们的结果表明3d金属三氧化物TMO3卤素取代的单层石墨烯在纳米电子，自旋电子学和磁存储设备中具有潜在的应用。 （C）2016 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2017年第31期|20-31|共12页
  • 作者

    Rafique Muhammad; Shuai Yong; Tan He-Ping; Hassan Muhammad;

  • 作者单位

    Harbin Inst Technol, Sch Energy Sci & Engn, 92 West Dazhi St, Harbin 150001, Peoples R China|SZAB, MUET, Campus Khairpur Mirs, Sindh, Pakistan;

    Harbin Inst Technol, Sch Energy Sci & Engn, 92 West Dazhi St, Harbin 150001, Peoples R China;

    Harbin Inst Technol, Sch Energy Sci & Engn, 92 West Dazhi St, Harbin 150001, Peoples R China;

    Harbin Inst Technol, Sch Energy Sci & Engn, 92 West Dazhi St, Harbin 150001, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    First-principles; Transition metal doping; Graphene; Dilute semiconductor;

    机译：第一性原理过渡金属掺杂石墨烯稀半导体;

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