Author Topic: Calculation of defect density in MoS2 due to sulfur vacancy  (Read 3136 times)

0 Members and 1 Guest are viewing this topic.

Offline Manish95

  • Heavy QuantumATK user
  • ***
  • Posts: 35
  • Reputation: 0
    • View Profile
I have a 3x3 supercell of MoS2. I have removed the S atom from the center  I want to calculate the defect density so that in my simulation, I can match it to the sulfur vacancy defect density in exfoliated 2H MoS2. Any inputs on how can I calculate it?

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Calculation of defect density in MoS2 due to sulfur vacancy
« Reply #1 on: January 28, 2019, 15:08 »
I am not sure I understand the question. For your given structure, you have one defect per unit cell - this is the defect density. You may also define it as # of defects per volume, then the defect density = the number of defects / unit cell volume, in your case, = 1 defect / unit cell volume.
« Last Edit: January 29, 2019, 09:40 by Petr Khomyakov »

Offline Manish95

  • Heavy QuantumATK user
  • ***
  • Posts: 35
  • Reputation: 0
    • View Profile
Re: Calculation of defect density in MoS2 due to sulfur vacancy
« Reply #2 on: January 29, 2019, 06:36 »
"The distribution of the point defects is non-uniform across the sample surface, with their native concentration typically ranging from 5x10^12 to 5 x10^13 cm−2 values" (doi: 10.1038/srep29726). This is the surface defect density of exfoliated MoS2 on Au. I want a similar comparison in terms of defect density in units of cm-2 not in terms of defects per unit volume.

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Calculation of defect density in MoS2 due to sulfur vacancy
« Reply #3 on: January 29, 2019, 09:42 »
Then compute it per surface area.

Offline Manish95

  • Heavy QuantumATK user
  • ***
  • Posts: 35
  • Reputation: 0
    • View Profile
Re: Calculation of defect density in MoS2 due to sulfur vacancy
« Reply #4 on: January 30, 2019, 06:51 »
Ok. Got it