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QuantumATK => General Questions and Answers => Topic started by: Manish95 on January 28, 2019, 14:51

Title: Calculation of defect density in MoS2 due to sulfur vacancy
Post by: Manish95 on January 28, 2019, 14:51

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?

Title: Re: Calculation of defect density in MoS2 due to sulfur vacancy
Post by: Petr Khomyakov 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.

Title: Re: Calculation of defect density in MoS2 due to sulfur vacancy
Post by: Manish95 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.

Title: Re: Calculation of defect density in MoS2 due to sulfur vacancy
Post by: Petr Khomyakov on January 29, 2019, 09:42

Then compute it per surface area.

Title: Re: Calculation of defect density in MoS2 due to sulfur vacancy
Post by: Manish95 on January 30, 2019, 06:51

Ok. Got it