用于可逆机械变色的苯六硫醇铜的能带结构工程：第一性原理研究,The Journal of Physical Chemistry C

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用于可逆机械变色的苯六硫醇铜的能带结构工程：第一性原理研究
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-07-07 , DOI: 10.1021/acs.jpcc.2c02030
Meng Li _{1,

2,

3} , Zhenzhen Wu ₂ , Yuhui Tian ₂ , Feng Pan ₃ , Shanqing Zhang ₂ , Tim Gould ₁

Affiliation

由于其固有的机械柔韧性和强度，二维材料是物理和化学特性应变工程的理想平台。苯六硫醇铜 (Cu-BHT) 是一种具有大规模层内离域电子的石墨烯类似物，极易受到外部影响。在这项工作中，我们从理论上研究了 Cu-BHT 在单轴和双轴应变下的原子电荷、键长和强度以及电子结构。基于带结构工程的机制对于压缩和拉伸应变是不同的。前者是由于费米能级附近的有限未占状态，后者是由于破坏的 π-d 共轭系统。两者都对电子导电性产生负面影响。在机械变色性能方面，Cu-BHT 薄膜分别在仅 3% 的单轴和双轴压缩应变下，在可见光和近红外光谱中实现了显着的可调性。相应的调制范围分别为 2.7–74.6 和 0–87.6%。Cu-BHT的应变可调电子特性使其在智能窗户、热伪装、红外辐射冷却以及各种具有多功能的纳米级电子和光电应用方面具有巨大潜力。

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Band-Structure Engineering of Copper Benzenehexathiol for Reversible Mechanochromism: A First-Principles Study

Due to their inherent mechanical flexibility and strength, two-dimensional materials are an ideal platform for strain engineering of physical and chemical properties. Copper benzenehexathiol (Cu-BHT), a graphene analogue with large-scale intralayer delocalized electrons, is highly susceptible to external influences. In this work, we theoretically investigate atomic charges, bond length and strength, and electronic structures of Cu-BHT under uniaxial and biaxial strain. The mechanism based on band structure engineering is different for compressive and tensile strain. The former is due to limited unoccupied states near the Fermi level, and the latter is due to the broken π–d conjugated system. Both negatively affect electron conductivity. In terms of the mechanochromic performance, the Cu-BHT film achieves a remarkable tunability in visible and near-infrared spectra under only 3% uniaxial and biaxial compressive strain, respectively. Corresponding modulation ranges are 2.7–74.6 and 0–87.6%, respectively. The strain-tunable electronic properties of Cu-BHT provide it with great potential in smart windows, thermal camouflage, infrared radiative cooling, and various nanoscale electronic and optoelectronic applications with multifunctions.

更新日期：2022-07-07

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