DFT Investigation of PFOS Interaction with 4H-SiC: A Feasibility Study for Environmental Sensing Applications.

ABSTRACT: Perfluorooctanesulfonic acid (PFOS) is a persistent and toxic compound frequently detected in contaminated soil and groundwater. In this study, we employ density functional theory (DFT) to evaluate the potential of 4H-SiC, a low-cost, environmentally safe, and stable semiconductor, as a candidate sensing material for PFOS via surface adsorption and band gap modulation. Three configurations of deprotonated PFOS (vertical, inclined, and horizontal) were assessed on both Si- and C-terminated 4H-SiC slabs. The implicit effect of solvation (water) was included. In all cases, PFOS exhibited slight but energetically favorable adsorption. Electronic interactions were observed on the C-terminated slab, where PFOS adsorption induced midgap states and considerable band gap reduction. Among the config

SUBMITTER: Sookhak Lari K 

PROVIDER: S-EPMC12917827 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature