Abstract
Noncovalent functionalization of carbon nanotubes with metal phthalocyanine has great potential for sensor nanodevices, nevertheless, some aspects of their electron transport mechanism behind the sensing properties have not been understood yet. Here, we evaluate the sensing performance of metal phthalocyanine – carbon nanotube hybrids for acetone and hydrogen sulfide (H2S) detection in terms of sensitivity and selectivity, using density functional theory and the non-equilibrium Green’s function method. We systematically investigated the effects of central transition metal atoms (Fe, Co, and Mn) of metal phthalocyanine with different chiralities (quasi-metallic CNT (9,0) zigzag and metallic CNT(5,5) armchair) of single-walled carbon nanotubes and tuning the gate voltages making this nanosensor highly sensitive and selective to acetone and H2S.
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