Mn-doped SnTe monolayer as toxic gas scavenger or sensor based on first-principles study

Abstract Using first-principles theory, we investigated the stability and feasibility on Mn-doped SnTe monolayer and the interactions of Mn-doped SnTe monolayer (Mn-SnTe) for the adsorption of toxic gases H 2 S, SO 2 , NO, NO 2 and Cl 2 . The results show that the Mn-SnTe monolayer has a weak interaction for H 2 S and strong adsorption energies of −1.840, −4.123, −2.954 and −3.578 eV for SO 2 , NO, NO 2 and Cl 2 , respectively. In addition, due to the high sensitivity of Mn-SnTe monolayer to adsorb SO 2 and Cl 2 , the bandgaps of the developed systems are reduced by about 79.96% and 100%, respectively. The results indicate that the Mn-SnTe monolayer has a high sensitivity for the detection of SO 2 and Cl 2 gases. Our calculations provide a theoretical basis for the development of Mn-SnTe monolayer for potential applications as sensors or scavengers for toxic gases.