Electronic transport properties and CO adsorption characteristics on TiO2 molecular device – A first-principles study

• The adsorption properties of CO on rutile TiO2 molecular device are studied using DFT for the first time.
• The transport properties of TiO2 nanostructures are discussed in terms of density of states and transmission spectrum.
• The electron density in TiO2 nanostructure is found to be more along oxygen sites than in titanium sites.
• The adsorption properties of CO on TiO2 molecular device is studied using voltage vs resistance characteristics.

The transport and CO adsorption properties on rutile TiO2 molecular device is studied using DFT method. The transport characteristics of TiO2 nanostructure are described in terms of electron density, density of states and transmission spectrum. The applied bias voltage in TiO2 device increases the peak maxima in the valence band as well as in the conduction band. The electron density in TiO2 nanostructure is found to be more along oxygen sites than in titanium sites. The transmission spectrum of TiO2 molecular device provides clear insights on transmission of electrons at various energy intervals. The adsorption properties of CO on TiO2 molecular device is studied in terms of voltage and resistance characteristics along the scattering region. The findings of the present study give a clear vision on improving the electronic transport and CO adsorption properties on TiO2 molecular device, which can be used as CO sensor.

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