Fluorinated carbon nanotube-insulator–metal diodes: Predictions from first-principles calculations

Using quantum transport calculations with the Atomistix Toolkit, we propose carbon nanotube (CNT)-based diode structures featuring enhanced diode properties. The idea is to use a CNT with a fluorinated tip, which is separated from the metallic electrode by an insulating (ZnO) layer. This system shows better operational properties in terms of both current magnitude and current rectification compared to diode structures consisting of non-fluorinated CNTs. The enhanced current rectification is related to the formation of additional voltage-polarity-dependent transmission channels. The proposed system can be used to create CNT-based rectenna devices with enhanced solar conversion efficiency. [Display omitted] •Electronic transport through CNT-insulator–metal junction is studied.•Diode properties of the junction increase by fluorination of the CNT tip.•Current rectification increases by an order of magnitude.