QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: techenthusiast on May 22, 2025, 07:38

Title: Which one would be the better placement option of Target Molecules for a FET ?
Post by: techenthusiast on May 22, 2025, 07:38

Dear experts,

Good morning, hope you are doing well. Which one would be the better placement option of Target Molecules for a FET?

1.For example, as per van der wal force between Target molecules and Graphene FET. Molecule should be placed just above the channel region.

2.Another option is to place the molecule in the channel based on covalent bond between graphene molecule and that target molecules.

Please advise. Thank you.

Title: Re: Which one would be the better placement option of Target Molecules for a FET ?
Post by: AsifShah on May 26, 2025, 14:04

Hi

I would suggest #1 and let the optimization determine where it will go.

Title: Re: Which one would be the better placement option of Target Molecules for a FET ?
Post by: techenthusiast on May 27, 2025, 11:40

Quote from: AsifShah on May 26, 2025, 14:04

Hi

I would suggest #1 and let the optimization determine where it will go.

Thanks for your response. It would be great if you can share some scientific reference based on that. Thank you.

Title: Re: Which one would be the better placement option of Target Molecules for a FET ?
Post by: AsifShah on June 2, 2025, 15:07

Hi,

If you place say O2 molecular around 2A above channel and optimize it, the DFT optimization will take care of whether there should be a bond or not between molecule and channel. Should give essentially same results in either case unless the molecule orientation matters.