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

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Li, Meng
Wu, Zhenzhen
Tian, Yuhui
Pan, Feng
Zhang, Shanqing
Gould, Tim
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2022
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Abstract

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.

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Journal of Physical Chemistry C

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126

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28

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Engineering

Chemical sciences

Science & Technology

Physical Sciences

Chemistry, Physical

Nanoscience & Nanotechnology

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Li, M; Wu, Z; Tian, Y; Pan, F; Zhang, S; Gould, T, Band-Structure Engineering of Copper Benzenehexathiol for Reversible Mechanochromism: A First-Principles Study, Journal of Physical Chemistry C, 2022, 126 (28), pp. 11642–11651

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