Very recently, fluorinated single-layer diamond (called diamane) was successfully prepared for the first time through the conversion of bilayer graphene in a mild way using a chemical vapor deposition approach, which is stable under ambient atmosphere. Herein, we performed in-depth first-principles calculations on fluorinated and hydrogenated diamane. Our calculations reveal that fluorinated diamane is an ultrathin material with a direct-wide bandgap at the Γ-point, which is 3.86 eV larger than that of hydrogenated diamane, when using the G₀W₀ method. Such a bandgap could be effectively modulated by applying external strains or introducing fluorine vacancy defects. Besides, their elastic moduli are comparable to that of graphene and higher than those of most other 2D materials. The ideal tensile strength is dictated by soft-mode phonon instability under uniaxial tension and elastic instability under biaxial strain. Most surprisingly, we found that the calculated electron mobility (2732 cm² V⁻¹ s⁻¹) and hole mobility (1565 cm² V⁻¹ s⁻¹) in these two diamond-like monolayers are superior to those of III–V semiconductor compounds. Finally, the Raman-active phonon frequencies were characterized to serve as a fingerprint for the experimentally obtained high-quality diamane. These features will provide these materials with great potential for future applications in nano-optics, nanoelectronics, and nano-electromechanical systems.

中文翻译：

---

单层金刚石的高弹性模量，可控带隙和出色的载流子迁移率

最近，通过使用化学气相沉积方法以温和的方式通过双层石墨烯的转化成功地首次成功制备了氟化单层金刚石（称为二氨烷），该方法在环境气氛下稳定。在此，我们对氟化和氢化的二氨烷进行了深入的第一性原理计算。我们的计算表明，氟化二am烷是一种超薄材料，其在Γ点处具有直接宽的带隙，当使用G ₀ W ₀时，它比氢化二ane烷的能带隙大3.86 eV。方法。通过施加外部应变或引入氟空位缺陷，可以有效地调节这种带隙。此外，它们的弹性模量与石墨烯相当，并且比大多数其他2D材料更高。理想的拉伸强度取决于单轴拉伸下的软模声子不稳定性和双轴应变下的弹性不稳定性。最令人惊讶的是，我们发现计算出的电子迁移率（2732 cm ² V ^-1 s ^-1）和空穴迁移率（1565 cm ² V ^-1 s ^-1））在这两个类金刚石单层中优于III–V半导体化合物。最后，将拉曼活性声子频率表征为通过实验获得的高质量二氨烷的指纹。这些功能将为这些材料提供未来在纳米光学，纳米电子学和纳米机电系统中应用的巨大潜力。