Dear Alex,
I was used to perform EPW simulations to obtain the carrier mobility. Recently, I got that you have developed and released the ASME code. It is very powerful for electron simulations. I begin to use ASME for my project. My question is that when I do a test for Si using the example that you provided, and I found that the intrinsic electron mobility is around 1300 cm2/V-s. However, the hole mobility is 5400 cm2/V-s, which is absolutely not correct (see Phys. Rev. B 97, 045201(2018)).
I want to know how to obtain the correct hole mobility of Si. The files of Si.py and results are as below:
--------------------------Si.py----------------------------------------------------------------------------------
from amset.core.run import Runner
from amset.plot.rates import RatesPlotter
warnings.simplefilter(“ignore”)
settings = {
“scattering_type”: [“ADP”],
“doping”: [1.99e14, 2.20e15, 1.72e16],
“temperatures”: [300],
“bandgap”: 1.14,
# electronic_structure settings
“interpolation_factor”: 50,
# materials properties
“deformation_potential”: “deformation.h5”,
“elastic_constant”: [
[144, 53, 53, 0, 0, 0],
[53, 144, 53, 0, 0, 0],
[53, 53, 144, 0, 0, 0],
[0, 0, 0, 75, 0, 0],
[0, 0, 0, 0, 75, 0],
[0, 0, 0, 0, 0, 75],
],
“static_dielectric”: [[11.7, 0, 0], [0, 11.7, 0], [0, 0, 11.7]],
“high_frequency_dielectric”: [[11.7, 0, 0], [0, 11.7, 0], [0, 0, 11.7]],
# performance settings
“write_mesh”: True,
}
if name == “main”:
runner = Runner.from_vasprun(“vasprun.xml.gz”, settings)
amset_data = runner.run()
plotter = RatesPlotter(amset_data)
plt = plotter.get_plot()
plt.savefig("Si_rates.png", bbox_inches="tight", dpi=400)
--------------------------Results---------------------------------------------------------------------------------------
Average conductivity (σ), Seebeck (S) and mobility (μ) results:
conc [cm⁻³] temp [K] σ [S/m] S [µV/K] μ [cm²/Vs]
1.99e+14 300.0 1.73e+01 1.20e+03 5437.8
2.20e+15 300.0 1.92e+02 9.91e+02 5437.7
1.72e+16 300.0 1.50e+03 8.14e+02 5437.4
Best wishes
Wenjiang