Sensing Behavior of Two Dimensional Al- and P-Doped WS₂ Toward NO, NO₂, and SO₂: an Ab Initio Study.

ABSTRACT: Two-dimensional transition metal dichalcogenides (2D TMDs), such as WS₂, are considered to have the potential for high-performance gas sensors. It is a pity that the interaction between gases and pristine 2D WS₂ as the sensitive element is too weak so that the sensor response is difficult to detect. Herein, the sensing capabilities of Al- and P-doped WS₂ to NO, NO₂, and SO₂ were evaluated. Especially, we considered selectivity to target gases and dopant concentration. Molecular models of the adsorption systems were constructed, and density functional theory (DFT) was used to explore the adsorption behaviors of these gases from the perspective of binding energy, band structure, and density of states (DOS). The results suggested that dop

SUBMITTER: Cao J 

PROVIDER: S-EPMC7406579 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature