Author Topic: TiO2-CQD-TiO2 junction  (Read 65 times)

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Offline krahil

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TiO2-CQD-TiO2 junction
« on: September 11, 2017, 11:41 »
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.

Offline Ulrik G. Vej-Hansen

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Re: TiO2-CQD-TiO2 junction
« Reply #1 on: September 11, 2017, 12:45 »
There is already an active thread on this exact topic: https://quantumwise.com/forum/index.php?topic=5300

Offline abhishek77492652

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Re: TiO2-CQD-TiO2 junction
« Reply #2 on: September 14, 2017, 07:35 »
How to calculate  one dimensional  conductance  of TiO2-CQD-TiO2 junction ?

Offline Jess Wellendorff

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Re: TiO2-CQD-TiO2 junction
« Reply #3 on: September 14, 2017, 07:47 »
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.

Offline abhishek77492652

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Re: TiO2-CQD-TiO2 junction
« Reply #4 on: September 18, 2017, 22:30 »
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 ?

Offline Jess Wellendorff

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Re: TiO2-CQD-TiO2 junction
« Reply #5 on: September 19, 2017, 08:54 »
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.