QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: krahil on September 11, 2017, 11:41

Title: TiO2-CQD-TiO2 junction
Post by: krahil 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.

Title: Re: TiO2-CQD-TiO2 junction
Post by: Ulrik G. Vej-Hansen on September 11, 2017, 12:45

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

Title: Re: TiO2-CQD-TiO2 junction
Post by: abhishek77492652 on September 14, 2017, 07:35

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

Title: Re: TiO2-CQD-TiO2 junction
Post by: Jess Wellendorff 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 (https://docs.quantumwise.com/manuals/Types/TransmissionSpectrum/TransmissionSpectrum.html) and examples therein.

Title: Re: TiO2-CQD-TiO2 junction
Post by: abhishek77492652 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 ?

Title: Re: TiO2-CQD-TiO2 junction
Post by: Jess Wellendorff 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.