氢化与氟化五边形石墨烯双层电子性能调控的第一性原理研究

基于密度泛函理论的第一性原理计算方法，我们研究了氢化、氟化及氢氟化五边形石墨烯双层对其电子性能的调控.计算结果表明，氢化和氟化的五边形石墨烯双层可分别在价带顶及导带底形成局域的电子态而显著降低带隙.基于这一特性，我们进一步研究氢氟化的五边形石墨烯双层结构对电子能带的影响，并且发现通过调控氢氟化覆盖度能够有效调节带隙，进而实现五边形石墨烯双层从半导体到金属态的转变.

Tuning the Electronic Properties of Bilayer Penta-graphene by Hydrogenation and Fluorination

Based on the first-principles calculations of density functional theory, we have investigated the modulation of the electronic properties of bilayer pent-graphene by hydrogenation, fluorination and hydrofluorination. The calculated results show that hydrogenated and fluorinated bilayer penta-graphene can form localized electronic states at the bottom of the conduction band and the top of the valence band, respectively, and significantly reduce the band gap. Based on the unique properties, we further investigate the hydrofluorinated bilayer penta-graphene to modulate the band gap. Consequently, we propose a facile approach for effectively tuning the band gap via modulating the coverage of hydrofluorination and hence realizing the semiconductor-to-metal transition of bilayer penta-graphene.