Abstract Fluorinated phosphorene exhibits very important functional properties which make it possible for the applications of phosphorene in nanoelectronic and photoelectronic fields. Here, using first-principles calculations, the mechanism of the stability of difluorphosphorane (PF2) is studied. It is confirmed that F-2p electrons play the most important role in the structural stability of PF2. The strain-stress behavior of PF2 is explored. Monolayer PF2 is a soft material with superior mechanical flexibility and can withstand a tensile strain up to 27% in the zigzag direction and 19.6% in armchair direction, which makes it have potential applications in flexible electronic devices. Remarkably, the band gap of monolayer PF2 exhibits an indirect-direct transition under tensile and compressive strains, which offers an effective method to modulate its electronic properties. The basic studies on the electronic properties of the monolayer PF2 under elastic strains are quite necessary for its future application in nanoelectronics and photoelectronics.

中文翻译：

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应变工程诱导二氟正膦的间接-直接带隙跃迁

摘要 氟化磷烯具有非常重要的功能特性，为磷烯在纳米电子和光电子领域的应用提供了可能。在这里，使用第一性原理计算，研究了二氟正膦 (PF2) 的稳定性机制。已证实 F-2p 电子在 PF2 的结构稳定性中起着最重要的作用。研究了 PF2 的应变-应力行为。单层 PF2 是一种柔软的材料，具有优异的机械柔韧性，可承受锯齿形方向高达 27% 的拉伸应变和扶手椅方向高达 19.6% 的拉伸应变，这使其在柔性电子设备中具有潜在应用。值得注意的是，单层 PF2 的带隙在拉伸和压缩应变下表现出间接-直接转变，这提供了一种有效的方法来调节其电子特性。弹性应变下单层PF2电子特性的基础研究对其未来在纳米电子学和光电子学中的应用是非常必要的。