Hi,all.
I am a student in master course starting to learn about thermoelectric materials.
Due to advice on this website, I can get thermoelectric properties with BoltzTraP and VASP.
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I have another problem which it seems that others don't suffer.
In related papers with thermoelectric properties, the plots of seebeck coeff. by temperature and doping concentration has fluctuation and maximum value. But, in my cases, it is like linear plot. I compared other properties such as band structure and it shows almost same results but not for properties by doping. I attached the plots of mine(left) and reference(right).
Could I get some advice for this?
Best regards,
Garam CHOI
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.195217
Please try this:
https://www.researchgate.net/post/How_could_I_make_BoltzTrap_input_files_from_VASP_outputs
https://www.researchgate.net/post/How_could_I_make_BoltzTrap_input_files_from_VASP_outputs
Thank you, Eldenglawey.
I agree it can be a problem of the transformation but the information you linked is not helpful because it's my question already solved :) Anyway, Thank you, sir.
Hi,
do you use the log scale for the x values?
which file have you used to plot the data? trace file or fort.25?
I used .trace-doping file to plot and scale is not log like the reference I attached. But...what is fort.25 file? I couldn't get the file after BT. Should I use the file to plot ?
Hi,
.trace file contains the data at fixed energy (chemical potentiel)
frot.25 file contains the data at fixed carrier concentration (doping)
Thank you, Balout.
Then both .trace-doping and frot.25 are same(I guess). Because .trace-doping file also contains fixed doping data.
Apparently, it was the same file.
So this file will allow you to plot S = f (T), while the trace file will allow you, for each temperature, to plot S = f (n), (log scale is recommended to see the max and min)
Yes, you are right. But the plot I attached in the main question is the result from the file containing the fixed concentration data (S = f(n) at const. temp.). And I already checked in log scale but it is not a point for my case. That is why I attached the plot that is not in log scale to show my data is something wrong. Both plots I attached has same scale.
Hey Garam Choi! were you able to figure out what was wrong? I would love to know if you came up with any solution. Looking forward to your reply.
How to find the number of charge carriers.
In the 3rd column of ANT.trace file, the units in e/uc but I need in cm-3 ?
How to convert N values in cm-3?
Thanks in advance.
Dr K Ganga Prasad , almost 5 years have passed, but I would like to answer for others: before you start BoltzTraP calculation, there are 3 files and in a *.intrans last two rows are responsible for doping levels, you have to write your doping levels manually and you will get corresponding data in *.trace_fixdoping file after BTP calc
Yerzhan Ashim suppose i have add a single atom of Pd in 3x3 graphene, so what should be add inside intrans file? Yerzhan Ashim
Shivam Kansara before the last row you should add a number of doping levels and in the last row you should write doping levels [quantity in 1/cubic(cm)] that you are interested in, I usually take the number from experimental data to similar material, e.g. 1e+18 and just check other doping levels as 1e+17 and 1e+19, so the last two rows in this example should look like
3 # quantity of doping levels
1e+17 1e+18 1e+19 # doping levels
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