First-principle study on monolayer and bilayer SnP <sub>3</sub> sheets as the potential sensors for NO <sub>2</sub> , NO, and NH <sub>3</sub> detection
Jiguang Du, Gang Jiang
Abstract
Abstract Layered SnP 3 sheets have recently been predicted as interesting 2D material with many potential applications. In the present work, first-principles calculations were performed to investigate the possibility of layered SnP 3 sheets as a candidate for detecting pollutant gases (CO, CO 2 , H 2 S, NH 3 , NO, and NO 2 ). Our results indicate that CO, CO 2 , H 2 S molecules are all physisorbed on SnP 3 sheets with an adsorption energy of 0.116–0.363 eV. On the other hand, the strong interactions of NH 3 , NO, and NO 2 and SnP 3 are found based on the moderate adsorption energy (around 1 eV for NO 2 ) and large charge transfer. The monolayer SnP 3 shows a higher affinity to these molecules than bilayer one. The chemisorption of NH 3 , NO, and NO 2 molecules on layered SnP 3 sheets could efficiently evoke the electrical signal, and show short recovery time for NH 3 , NO, and NO 2 capture. The work function calculations exhibit significant responses to the NH 3 and NO 2 molecules. Our results proposed that SnP 3 sheets could be utilized as a gas sensor for NO, NO 2 , and NH 3 , and extend the potential applications of 2D SnP 3 sheets.