Scandium doping of black phosphorene for enhanced sensitivity to hydrogen sulfide: Periodic DFT calculations

Structural modifications of phosphorene-based devices have been an intriguing theme in recent literature on the physics and chemistry of solids. This paper has dealt with the detection capabilities of two different black phosphorene sensors, including the pristine and Sc-doped (SP) for the detection of the harmful hydrogen sulfide (H2S) molecules using periodic density functional theory (DFT) calculations. The H2S molecule was stabilized with an interestingly symmetrical configuration over the SP surface in which the S atom preferred the top site adsorption on the Sc center. The thermodynamically viable formation of the Sc-embedded phosphorene layer is highly important as it leads to an increase in the stabilization of the H2S molecule (-13.18 kcal/mol). The obtained data confirmed that the pristine phosphorene could be converted into a highly sensitive (31.9) detector of hydrogen sulfide (16 times more sensitive) upon Sc doping, with an optimal regeneration time of 4.7 ms at room temperature. The modified reusable sensor also presented much (22 times) higher work function sensitivity. Further discussion of the sensors ensued for the rest and operating conditions based on the corresponding density of states, electronic properties, as well as frontier molecular orbitals.

Automated summary

This paper investigates the detection capabilities of two different black phosphorene sensors for harmful hydrogen sulfide molecules, showing that Sc doping can significantly increase the sensitivity of phosphorene to hydrogen sulfide and improve work function sensitivity.