QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AsifShah on April 17, 2022, 09:54

Title: Interface between Graphene & Mos2
Post by: AsifShah on April 17, 2022, 09:54

I am trying to optimize the shift between MoS2 & Graphene interface but there is no forcefield. How do I find the optimum distance between the two surfaces?

Title: Re: Interface between Graphene & Mos2
Post by: Alexander Romero on April 17, 2022, 20:23

If you don't have experimental data to begin with, I'd would use 2.5 Angstroms as a guess for the smallest interatomic distance. Then, the optimun distance will be determined by the OptimizeDeviceConfiguration study object using LCAOCalculator or SemiEmpiricalCalculator (in case there is appropiate parameters for your system).

Title: Re: Interface between Graphene & Mos2
Post by: AsifShah on May 8, 2022, 09:12

But I am not making anhy device. So cant use optimize device configuration. It is just two materials.

Title: Re: Interface between Graphene & Mos2
Post by: Anders Blom on June 2, 2022, 01:56

Then it's easier, just basically just need GeometryOptimization with DFT, possibly with the rigid body constraint as used in the DeviceOpt algorithm. See the tutorial for underlying details.