[QE-users] Reg: conversion of HOMO-LUMO gap to resistance

[Gorthala Guruprasad]

Dear sir/madam,

I am Guruprasad, Ph.D. scholar, at IIT Dharwad. I am working on the
resistive gas sensors. I design different metal oxide structures, optimize,
and calculate SFC, bandgap, and DOS. Then I introduce different analytes to
the system and then I calculate bandgap (HOMO-LUMO). The difference bandgap
gives the response of the metal oxide for the particular analyte. In this
procedure, we are calculating response by bandgaps of the material without
and with the analytes.
But the response is not directly related to the resistance in this case.
In an experimental case, the response is calculated by the formula

         Response (%)=((Rtar-Rcal)/(Rcal))*100

 In order to support the experimental findings, the response of material
from the first principles studies should be in terms of the resistance of
the material.

I have been using Quantum ESPRESSO through BURAI for 6 months. But I am not
able to convert the bandgap to the resistance of the material.

This is my sincere request to the team of Quantum ESPRESSO that please
suggest to me if there is any such facility available in our software. Or
at least,
suggest to me how to solve this problem. This is not just one person's
request.
There are so many researchers and professors asking this question on Quora,
research gate, and other platforms.

Kindly reply to me with your valuable solution.

Thank you very much,

Yours sincerely,
Guruprasad.Gorthala,
Ph.D. Scholar,
Electrical Department,
IIT Dharwad,
Karnataka,
India-580011.
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