What type of approach or test or post-processing of data should I do to measure a sensor's performance using DFT calculations (I'm using vasp at the moment) ?
Some particular quantities that are of interest to me is:
a. sensor sensitivity
b. sensor selectivity (which I think could be taken from the difference in sensitivity on a particular gas/liquid)
From past searches, I see some who quantify/describe the performance using the following:
1. adsorption energy
2. appearance of acceptor states (in DOS)
3. band structure by checking the band gaps
4. changes in fermi energy level
Also you can consider to use STM simulation, it is prety easy to do it with vasp.
Sinhué López Oh. I never thought of that. I'm not really familiar with that simulation type, may I ask what type of results I can expect out of that that could determine the sensor performance?
Hello,
my work is mainly focused on experimental studies of gas sensing mechanisms.
There is a nice work by Jean-Maire Ducere et al. using a combined modelling approach (doi: 10.1002/jcc.21959).
Best regards,
David Degler
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