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 H2S, SO2, NO, NO2 and Cl2. The results show that the Mn-SnTe monolayer has a weak interaction for H2S and strong adsorption energies of −1.840, −4.123, −2.954 and −3.578 eV for SO2, NO, NO2 and Cl2, respectively. In addition, due to the high sensitivity of Mn-SnTe monolayer to adsorb SO2 and Cl2, 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 SO2 and Cl2 gases. Our calculations provide a theoretical basis for the development of Mn-SnTe monolayer for potential applications as sensors or scavengers for toxic gases.