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首页> 外文期刊>Physics Letters, A >Modeling electronic, mechanical, optical and thermal properties of graphene-like BC6N materials: Role of prominent BN-bonds
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Modeling electronic, mechanical, optical and thermal properties of graphene-like BC6N materials: Role of prominent BN-bonds

机译：石墨烯BC6N材料的电子，机械，光学和热性能建模：突出的BN键的作用

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摘要

We model monolayer graphene-like materials with BC6N stoichiometry where the bonding between the B and the N atoms plays an important role for their physical and chemical properties. Two types of BC6N are found based on the BN bonds: In the presence of BN bonds, an even number of pi-bonds emerges indicating an aromatic structure and a large direct bandgap appears, while in the absence of BN bonds, an anti-aromatic structure with an odd-number of pi-bonds is found resulting a direct small bandgap. The stress-strain curves shows high elastic moduli and tensile strength of the structures with BN-bonds, compared to structures without BN-bonds. Self-consistent field calculations demonstrate that BC6N with BN-bonds is energetically more stable than structures without BN-bonds due to a strong binding energy between the B and the N atoms, while their phonon dispersion displays that BC6N without BN-bonds has more dynamical stability. Furthermore, all the BC6N structures considered show a large absorption of electromagnetic radiation with polarization parallel to the monolayers in the visible range. Finer detail of the absorption depend on the actual structures of the layers. A higher electronic thermal conductivity and specific heat are seen in BC6N systems caused by hot carrier-assisted charge transport. This opens up a possible optimization for bolometric applications of graphene based material devices. (C) 2020 Elsevier B.V. All rights reserved.
机译：我们用BC6N化学计量模拟单层石墨烯样材料，其中B和N原子之间的粘合起着它们的物理和化学性质的重要作用。基于BN键发现两种类型的BC6N：在BN键的存在下，出现偶数数量的PI-键，表示芳族结构和大的直接带隙，而在没有BN键的情况下，抗芳族发现具有奇数PI-键的结构导致直接的小带隙。与没有BN键合的结构相比，应力 - 应变曲线显示具有BN-键的结构的高弹性模和抗拉强度。自我一致的场计算表明，由于B和N原子之间的强粘合能量，具有BN-键的BC6N具有比没有BN键合的结构更稳定，而它们的声子分散能够显示没有BN键合的BC6N具有更大的动力学稳定。此外，所考虑的所有BC6N结构都显示出具有与可见范围中的单层平行的电磁辐射的大吸收。吸收细节细节取决于层的实际结构。在由热载体辅助电荷输送引起的BC6N系统中可以看到更高的电子导热率和特定热量。这为基于石墨烯的材料装置的弓旋应用提供了可能的优化。 （c）2020 Elsevier B.v.保留所有权利。

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