Su Shaolong, Lv Xiaodong, Gong Jian, Fan Zhi-Qiang
Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010022, China.
Ordos Institute of Technology, Ordos 017000, China.
Nanomaterials (Basel). 2025 Aug 18;15(16):1273. doi: 10.3390/nano15161273.
The exceptional sensing properties of hydrogen-saturated zigzag phosphorene nanoribbons (ZPNRs-H) for sulfur-containing gases, namely SO, SO, and HS, were investigated using first-principles calculations based on density functional theory. The total energy, adsorption energy, and Mulliken charge transfer were assessed to evaluate the adsorption properties of the ZPNRs-H towards these gases. Notably, the ZPNRs-H exhibits physical adsorption for SO and HS gas molecules, while demonstrating chemical adsorption for SO, characterized by a substantial adsorption energy and pronounced charge transfer. Furthermore, the adsorption of SO significantly modulates the electronic density of states near the Fermi level of ZPNRs-H. The current-voltage (I-V) characteristics unveil a remarkable enhancement in conductivity post-SO adsorption, underscoring the high sensitivity of ZPNRs-H towards SO. Our findings provide profound theoretical insights, heralding the potential of ZPNRs-H as a cutting-edge sensor for SO detection.
基于密度泛函理论的第一性原理计算，研究了氢饱和锯齿形磷烯纳米带（ZPNRs-H）对含硫气体（即SO、SO和HS）的特殊传感特性。评估了总能量、吸附能和穆利肯电荷转移，以评估ZPNRs-H对这些气体的吸附特性。值得注意的是，ZPNRs-H对SO和HS气体分子表现出物理吸附，而对SO表现出化学吸附，其特征是具有大量的吸附能和明显的电荷转移。此外，SO的吸附显著调节了ZPNRs-H费米能级附近的电子态密度。电流-电压（I-V）特性表明，SO吸附后电导率显著增强，突出了ZPNRs-H对SO的高灵敏度。我们的研究结果提供了深刻的理论见解，预示着ZPNRs-H作为一种用于SO检测的前沿传感器的潜力。
