Molecular Design of Benzothiadiazole-Fused Tetrathiafulvalene Derivatives for OFET Gas Sensors: A Computational Study.

ABSTRACT: Due to their unique advantages-such as small size, easy integration, flexible wearability, low power consumption, high sensitivity, and material designability-organic field-effect transistor (OFET) gas sensors have significant application potential in fields such as environmental detection, smart healthcare, robotics, and artificial intelligence. Benzothiadiazole fused tetrathiafulvalenes (TTF) are promising organic semiconductor candidates due to their abundant S atoms and planar π-π conjugation skeletons. We designed a series of derivatives by side-chain modification, and conducted systematic computations on TTF derivatives, including reported and newly designed materials, to analyze how geometric factors affect the charge transport properties of materials at the PBE0/6-311G(d,p) level.

SUBMITTER: Xu X 

PROVIDER: S-EPMC12526700 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature