Graphane is a completely saturated cyclic hydrocarbon containing carbon-carbon bonds only of sp³-type. It has great potential in the field of hydrogen storage and optoelectronics, and has been widely concerned. However, the band gap of graphane is relatively large, which is not conducive to the regulation of its electronic properties. In this study, based on the first principles and using density functional theory, the regulation of strain on three different conformations of graphane was systematically studied. The results show that the band gap increases linearly with the increase of tensile strength and decreases linearly with the increase of compressive strength by applying different gradients of strain to the graphane in different directions, which can make the graphane become a good semiconductor or even conductor structure, so that it can be better applied to electronic and optical fields.

石墨烷是仅包含sp ^3的碳-碳键的完全饱和的环状烃-类型。它在储氢和光电领域具有巨大的潜力，受到了广泛的关注。然而，石墨烷的带隙较大，不利于调节其电子性能。在这项研究中，基于第一原理并使用密度泛函理论，系统地研究了应变对三种不同构型的石墨烷的调节。结果表明，通过在不同方向对石墨烯施加不同的应变梯度，带隙随抗拉强度的增加而线性增加，随抗压强度的增加而线性减少，这可使石墨烷成为良好的半导体甚至导体结构。 ，因此可以更好地应用于电子和光学领域。