使用第一性原理通过插入第一行过渡金属来调整双层和本体结构石墨烯的狄拉克锥,The Journal of Physical Chemistry C

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使用第一性原理通过插入第一行过渡金属来调整双层和本体结构石墨烯的狄拉克锥
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-02-12 00:00:00 , DOI: 10.1021/acs.jpcc.7b11761
Srimanta Pakhira _{1,

2,

3,

4} , Jose L. Mendoza-Cortes _{1,

2,

3,

4}

Affiliation

自2004年发现石墨烯以来，由于其独特的物理，化学和电子特性，现代纳米科学一直专注于二维（2D）层结构材料，这些材料备受关注。石墨烯纳米技术的最新进展为创造新的方法开辟了道路。二维双层石墨烯（BLG）插入。使用第一原理色散校正的DFT技术，我们设计了20种新型硅材料通过将第一行过渡金属（TMs）与BLG插入，即TM的10层结构和10个块状晶体结构插入BLG中。更具体地说，我们研究了插入第一行TM（Sc，Ti，V，Cr，Mn，Fe，Co，Ni，Cu和Zn）的层状和块状结构BLG的平衡结构和电子性能。当前的DFT-D计算表明，石墨烯中C原子的2p _z个子壳和3d _yzTM原子的亚壳层提供了接近费米能级的电子密度，从而控制了嵌入BLG的材料的材料特性。本文重点介绍了在不同的TM嵌入材料下，狄拉克点在BLG和块状BLG中如何移动。讨论了可嵌入的BLG-TM材料的可控电子结构和性能对未来设备应用的影响。这项工作为有效地生产二维和三维碳基插层材料开辟了新的途径，并有望在纳米材料科学中有广阔的应用前景。

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Tuning the Dirac Cone of Bilayer and Bulk Structure Graphene by Intercalating First Row Transition Metals Using First-Principles Calculations

Modern nanoscience has focused on two-dimensional (2D) layer structure materials which have garnered tremendous attention due to their unique physical, chemical, and electronic properties since the discovery of graphene in 2004. A recent advancement in graphene nanotechnology opens a new avenue of creating 2D bilayer graphene (BLG) intercalates. Using first-principles dispersion-corrected DFT techniques, we have designed 20 new materials in silico by intercalating first-row transition metals (TMs) with BLG, i.e., 10-layered structure and 10 bulk crystal structures of TM intercalated in BLG. More specifically, we investigated the equilibrium structure and electronic properties of layered and bulk structure BLG intercalated with first-row TMs (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn). The present DFT-D calculations show that the 2p_z subshells of C atoms in graphene and the 3d_yz subshells of the TM atoms provide the electron density near the Fermi energy level, controlling the material properties of the BLG-intercalated materials. This article highlights how the Dirac point moves in both the BLG and bulk-BLG given different TM-intercalated materials. The implications of controllable electronic structure and properties of intercalated BLG-TM materials for future device applications are discussed. This work opens up new avenues for the efficient production of two-dimensional and three-dimensional carbon-based intercalated materials with promising future applications in nanomaterial science.

更新日期：2018-02-12

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