TiO2-CQD-TiO2 junction

[krahil]

Dear ATK users,
How to form a nano-composite of TiO2 and carbon quantum dot, where TiO2 are the left and right electrodes, for simulating its one dimensional conductance.

[Ulrik G. Vej-Hansen]

There is already an active thread on this exact topic: https://quantumwise.com/forum/index.php?topic=5300

[abhishek77492652]

How to calculate  one dimensional  conductance  of TiO2-CQD-TiO2 junction ?

[Jess Wellendorff]

Run a TransmissionSpectrum analysis, and use the "conductance" method on the analysis object to compute the conductance from the transmission. See
https://docs.quantumwise.com/manuals/Types/TransmissionSpectrum/TransmissionSpectrum.html and examples therein.

[abhishek77492652]

Hello sir,
How to know whether a formed nano composite is feasible or not ?
In my case i had interfaced the TiO2 and CQD (carbon quantum dots), but  i dont know the separation between them , how to proceed in such a case ?

[Jess Wellendorff]

In order to know, you will need to relax the interface, perhaps using "rigid body" constraints individually on the TiO2 and CQD. We have tutorials on this.