Phosphorene and phosphorene oxides as a toxic gas sensor materials: a theoretical study

Area of Science:

• Materials Science
• Computational Chemistry
• Environmental Science

Background:

• Black phosphorene is a promising material for gas adsorption.
• Understanding gas adsorption on modified phosphorene is crucial for developing new sensors.

Purpose of the Study:

• To systematically study the adsorption of harmful gases (CO2, NO, SO2, NH3, H2S) on black phosphorene and its oxides (BPO).
• To evaluate the suitability of BPOs as adsorbents for gas sensing applications.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Adsorption energies, electronic charge transfer, and recovery times were analyzed.
• The effects of external electric fields on adsorption were investigated.

Main Results:

• BPOs demonstrate superior adsorption performance compared to pure black phosphorene.
• Sulfur dioxide (SO2) exhibited significant charge transfer and long recovery time, acting as an electron acceptor.
• Adsorption of nitrogen monoxide (NO) caused substantial changes in electronic and magnetic properties.
• An external electric field influenced adsorption, favoring specific orientations for NO and SO2.

Conclusions:

• BPOs are effective adsorbents for various harmful gases.
• The electronic, magnetic, and optical properties of phosphorene systems are modified upon gas adsorption.
• BPOs show significant potential for gas sensing applications, especially for SO2 and NO.