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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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Boltztrap2 module for 2D systems #2319

Open ghost opened 2 years ago

ghost commented 2 years ago

Hi,

I'm using bolztrap2 module to compute thermoelectric coefficients of the 2D systems. Can I use straightforwardly this module for 2D systems if not what kind of changes do I need to make? For example, I generated the following plot for the WSe2 monolayer. Do I just need to change the unit (cm^-3 to cm^-2) here or is the plot is also wrong since my system is 2D?

image

A few more questions?

  1. Is Hall carrier concentration implementation is reliable for 2D systems?
  2. Is the unit of the conductivity that script generates same for 2D systems?

Thanks in advance

fraricci commented 2 years ago

I never used it for 2D systems. I think some changes are needed. Please, have a look at BoltzTraP forum, this topic has been discussed multiple times in depth: https://groups.google.com/forum/#!forum/boltztrap