Electron thermal velocity in MAPbI3

General
1

Hello Everyone. I am new here and would like to get some help.

In order to investigate the role of electron thermal velocity on the non-radiative recombination reduction by increasing the electron diffusion length in MAPbI3-based perovskite using DFT method, I came up with this quick method:

Step 1: Structural Optimization of MAPbI₃

Step 2: Band Structure and Effective Mass Calculation

From the Effective mass, I would easily compute the electron thermal velocity (Vth)

Step 3: Calculate the band structure along high-symmetry paths (e.g., Γ–M–K–Γ).

Step 4; Fit parabolic curves near the conduction band minimum (CBM) to extract the effective mass

Do you think Materials Square can help me get these data ? According to your experience.

Thanks for your time.

2

Hello and welcome!
The workflow you’ve posted is generally well organized.
However, step 2 (Band structure and effective mass calculation) essentially overlaps with steps 3 and 4.

Band structure calculations are inherently performed along “high-symmetry k-paths”, which gives you exactly the information you need to extract the effective mass.
Therefore, there is no need for a separate step 2.

With this in mind, your workflow can be more clearly summarized as follows:

  1. Perform structural optimization of the MAPbI₃ crystal
  2. Calculate the band structure along high-symmetry k-paths (e.g., Γ–M–K–Γ)
  3. Fit a parabolic curve near the conduction band minimum (CBM) to extract the effective mass

Materials Square supports both Step 1 and Step 2 — that is, “structure optimization” and “band structure calculations” along high-symmetry paths.

However, Step 3 — extracting the effective mass — is not automated on the platform. You will need to manually plot the band structure and fit a parabola near the CBM to obtain the effective mass.

I hope this helps. Thank you.

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