How to calculate the charge transfer of a heterostructure using bader charge analysis?

01 January 1970 1 346 Report

I am trying to calculate the charge transfer from one layer (MoS2) to the another layer (WS2) in a vdW 2D heterostructure(MoS2/WS2). I have calculated the charge of all the atoms individually. Then How can I calculate the charge transfer from one material to the another?

Corentin Lefebvre

Dear Dipali Nayak ,

By calculating charge transfer, do you mean by computational methods?

If this is the case I know two methods:

1. If you have NBO program, it is possible to calculate charge transfer via NEDA (Natural Energy Decomposition Analysis). Unfortunately, the program is not free.

2. SAPT (Symmetry Adapted Perturbation Theory) is able to give you charge transfer also. This method is freely available via Psi4 program.

Hope this could help you!

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