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Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne

Faculty of Materials and Energy, Southwest University, Chongqing 400715, China
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Materials 2018, 11(2), 188; https://doi.org/10.3390/ma11020188
Received: 26 December 2017 / Revised: 15 January 2018 / Accepted: 22 January 2018 / Published: 25 January 2018
(This article belongs to the Section Carbon Materials)
In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp2 hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its small band gap. In this study, the structural stability, electronic structure, elasticity, thermal conductivity and optical properties of α, β, γ-graphynes were investigated using density functional theory (DFT) systematically. γ-graphyne has the largest negative cohesive energy and thus the most stable structure, while the β-graphyne comes 2nd. Both β and γ-graphynes have sp-sp, sp-sp2 and sp2-sp2 hybridization bonds, of which γ-graphyne has shorter bond lengths and thus larger Young’s modulus. Due to the difference in acetylenic bond in the structure cell, the effect of strain on the electronic structure varies between graphynes: α-graphyne has no band gap and is insensitive to strain; β-graphyne’s band gap has a sharp up-turn at 10% strain, while γ-graphyne’s band gap goes up linearly with the strain. All the three graphynes exhibit large free carrier concentration and these free carriers have small effective mass, and both free carrier absorption and intrinsic absorption are found in the light absorption. Based on the effect of strain, optical properties of three structures are also analyzed. It is found that the strain has significant impacts on their optical properties. In summary, band gap, thermal conductivity, elasticity and optical properties of graphyne could all be tailored with adjustment on the amount of acetylenic bonds in the structure cell. View Full-Text
Keywords: graphyne; electronic structures; elasticity; optical properties graphyne; electronic structures; elasticity; optical properties
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Hou, X.; Xie, Z.; Li, C.; Li, G.; Chen, Z. Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne. Materials 2018, 11, 188.

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