Designing highly selective NO 2 and SO 3 sensors via doped and substituted polythiophene: a DFT, NEGF, and microkinetic study

A synergistic NEGF–DFT–MK framework reveals Li- and NH 2 -modified polythiophene as highly selective NO 2 and SO 3 gas sensors, featuring ultralow detection limits, fast recovery, and cyclic electron transfer pathways.