QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: BHULLAR on March 12, 2015, 06:11

Title: shape of electrodes
Post by: BHULLAR on March 12, 2015, 06:11

I need to know that how can we change the shape of electrodes to study its effect on charge transport of the so formed molecular junctions?

Title: Re: shape of electrodes
Post by: zh on March 16, 2015, 02:09

The electrode could be a bulk material, a nanowire, or a nanosheet.  For a bulk material as the electrode, you can consider the different surfaces of this bulk material to be contacted with the molecule conductor. 

Title: Re: shape of electrodes
Post by: BHULLAR on March 19, 2015, 16:20

I have taken an aromatic molecule between two gold electrodes and changed the miller index of gold from 1,1,1 to all other possibilities. Is there any way that I can change the shape of electrodes. Eg: Triangular shape or hexagonal shape or any other shape which can increase the conduction of the molecular junction.

Title: Re: shape of electrodes
Post by: zh on March 19, 2015, 23:44

First, you can build a device configuration of a bulk metal electrode and a molecule. In this device configuration, the buffer layers (i.e., the surface layers) should be contain thicker atomic layers of the electrode.

Second, according to the desired shape you may selectively delete some of the atoms in buffer layers next to the molecule.

By this way, you can construct a specific shape of gold in contact with the  molecule conductor. 

Title: Re: shape of electrodes
Post by: BHULLAR on March 21, 2015, 14:36

Thanks..