Ultrasensitive and Selective ZPNRs-H Sensor for Sulfur Gas Molecules Detection

The exceptional sensing properties of hydrogen-saturated zigzag phosphorene nanoribbons (ZPNRs-H) for sulfur-containing gases, namely SO₃, SO₂, and H₂S, 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 SO₂ and H₂S gas molecules, while demonstrating chemical adsorption for SO₃, characterized by a substantial adsorption energy and pronounced charge transfer. Furthermore, the adsorption of SO₃ 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-SO₃ adsorption, underscoring the high sensitivity of ZPNRs-H towards SO₃. Our findings provide profound theoretical insights, heralding the potential of ZPNRs-H as a cutting-edge sensor for SO₃ detection.