QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yogita taluja on August 25, 2015, 16:53

Title: I-V characterstic
Post by: yogita taluja on August 25, 2015, 16:53

hi..
   i m trying to find out i-v characteristic of porphyrin defect in graphene sheet but i was calculate it with DFT calculation it done without error but transmission spectrum  not shown in plot . but when i was calculate it with extended huckel device  method  I got the plots. can anybody tell me what is the reason of it.

Title: Re: I-V characterstic
Post by: Jess Wellendorff on August 26, 2015, 08:19

We would need to see the DFT script in order to answer this.

A note: Your electrodes to not look right. They are way too short along Z, and they do not properly replicate the nanosheet lattice.

Title: Re: I-V characterstic
Post by: Anders Blom on August 26, 2015, 15:17

There are so many things wrong with this calculation, that I don't know where to start... Or rather - I do: please read our tutorials first.
Then you will learn:
* Your electrode is not graphene - repeat them in C and it's obvious
* You cannot have so short electrodes
* Your defect cannot be so close to the electrode
* Your central region is too short