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Chemically Functionalized Semiconducting Carbon Nanotubes: Limits for High Conductance Performance

We present a first-principles study of the electronic transport properties of micrometer long semiconducting CNTs randomly covered with carbene functional groups. Whereas prior studies suggested that metallic tubes are hardly affected by such addends, we show here that the conductance of semiconducting tubes with standard diameter is on the contrary severely damaged. The configurational averaged conductance as a function of tube diameter and with a coverage of up to one hundred functional groups is extracted. Our results indicate that the search for a conductance-preserving covalent functionalization route remains a challenging issue.