Author Topic: Interface between Graphene & Mos2  (Read 173 times)

0 Members and 1 Guest are viewing this topic.

Offline AsifShah

  • Regular ATK user
  • **
  • Posts: 21
  • Country: in
  • Reputation: 0
    • View Profile
Interface between Graphene & Mos2
« 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?
« Last Edit: April 17, 2022, 09:57 by AsifShah »

Offline Alexander Romero

  • New ATK user
  • *
  • Posts: 6
  • Country: co
  • Reputation: 0
    • View Profile
Re: Interface between Graphene & Mos2
« Reply #1 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).

Offline AsifShah

  • Regular ATK user
  • **
  • Posts: 21
  • Country: in
  • Reputation: 0
    • View Profile
Re: Interface between Graphene & Mos2
« Reply #2 on: May 8, 2022, 09:12 »
But I am not making anhy device. So cant use optimize device configuration. It is just two materials.

Offline Anders Blom

  • QuantumATK Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 5056
  • Country: dk
  • Reputation: 85
    • View Profile
    • QuantumATK at Synopsys
Re: Interface between Graphene & Mos2
« Reply #3 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.