Dear Dr. Atabek Atamuratov

Quantum ATK is GUI for Quantum Espresso code. Now, I am also working on simulation of the interface between perovskite and charge transport layer using Quantum Espresso code. Method in this question near to my research method, so I may answer this question.

If I understand correctly, you want to build the interface MoS2 monolayer and one of the metal. I think you should do steps:

1. Create MoS2 bulk structure (hexogonal consisting of S-Mo-S layer) and relax it to find optimal lattice parameters and find final total energy.

2. If you want to create (001) surface, you need to create supercell from optimized structure nxmx1 (maybe 2x2x1). So, you have a monolayer of the MoS2.

3. Create vacuum in z direction. For that you need to add vacuum thickness to c length of the super cell structure. Find optimal vacum thickness by calculating total energy of the system using scf calculation by 1 Angstrum incrementing the thickness of the vacuum.

4. After finding the optimal thickness of vacuum, You will have surface structure of MoS2 monolayer. Then, you need to relax again the structure to identify there is surface reconstruction or not (I don't know about this material, only in order to check.)

5. Put metal atoms in the vacuum and relax the system. during relaxation of the system metal atoms may create bonds with MoS2 monolayer. After getting final optimized MoS2/metal structure, you can perform any calculation on it.

6. Find most symmetry points and using them calculate band structure of the MoS2/metal structure.

I think using this steps you can achive your goal. You asked about parameters in your questions, I couldn't understand which parameters you are looking for. If you are seeking lattice parameters or pseudopotentials, you can find them from open crystal database and pseudopotentials databases in quantum espresso website.

Best regards,

Jasurbek Gulomov

University of Paris Saclay

Dear Jasurbek, thank you very much for your detailed answer