First-Principles Study of Sulfur Dioxide Sensor Based on Phosphorenes

Abstract

The adsorption behaviors of sulfur dioxide (SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> ) gas molecule over pristine, boron-, silicon-, sulfur-, and nitrogen-doped phosphorenes are theoretically studied using first-principles approach based on density-functional theory. The adsorption energy (E <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">a</sub> ), adsorption distance (d), and Mulliken charge (Q) of SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> molecules adsorbed on the different phosphorenes are calculated. The simulation results demonstrate that pristine phosphorene is sensitive to SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> gas molecule with a moderate adsorption energy and an excellent charge transfer, while evidence of negative effect is observed during doping with S and N. We also observe that B- or Si-doped phosphorene exhibits extremely high reactivity toward SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> with a stronger adsorption energy, indicating that they are not suitable for use as SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> sensors, but have potential applications in the development of metal-free catalysts for SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> . Therefore, we suggest that pristine phosphorene could be an excellent candidate as sensor for the polluting gas SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> .