Abstract

A new two-dimensional (2D) carbon allotrope, namely Tetrahexcarbon (TH-carbon) semiconductor monolayer with a direct band gap resides in the visible region of the electromagnetic spectra, has been recently proposed theoretically. Herein, the influences of biaxial strains on the electrical and optical aspects of 2D TH-carbon are computationally investigated. To this end, first-principles calculations based on the properties of the density functional theory were employed. According to our simulations, the electronic and optical properties of 2D TH-carbon are effectively sensitive to the external strain effects. This obtained strain sensitivity suggests that this 2D material could be a promising material for usage in new electronic technologies.

Graphic abstract

中文翻译：

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应变对二维四方六方碳的电子和光学性质的影响：基于DFT的研究

摘要

最近，理论上已经提出了一种新的二维（2D）碳同素异形体，即具有直接带隙的四六碳（TH-carbon）半导体单层位于电磁波谱的可见区域中。在本文中，通过计算研究了双轴应变对2D TH-碳的电学和光学方面的影响。为此，采用了基于密度泛函理论性质的第一性原理计算。根据我们的模拟，2D TH-碳的电子和光学性质对外部应变效应有效敏感。获得的应变敏感性表明，这种2D材料可能是用于新电子技术的有前途的材料。

图形摘要