Electrical Conductivity of Silicon Carbide with an oxide layer

Discussion around electron-phonon

Moderator: stiwari

Post Reply
AmirBehbahanian
Posts: 1
Joined: Sat Jan 02, 2021 7:31 pm
Affiliation: Utah State University

Electrical Conductivity of Silicon Carbide with an oxide layer

Post by AmirBehbahanian »

Dear All,

I'm a new QE user and I'm trying to use EPW to get the electrical conductivity of SiC with a layer of SiO2 as a model. Later add impurity at the interface and perform the same analysis. As my understanding of the concept of EPW is limited, I would appreciate it if you could help me with the correct approach to perform the calculation.

Best,
Amir

sponce
Site Admin
Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: Electrical Conductivity of Silicon Carbide with an oxide layer

Post by sponce »

Dear Amir,

Welcome to the EPW forum !

What you want to do seems difficult and computationally expansive.

However you could do an approximation and just simulate SiC and constrain the lattice parameter to be the same as SiO2.
This might be a too strong approximation tough.

As a rule of thumbs, if you are able to compute an accurate phonon bandstructure for your system, then an EPW calculation should be on the same order of magnitude of computational cost.

Therefore I would in any case start by studying the electronic and vibrational (phonon) properties of your system before looking at the conductivity.

Best wishes,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com

Post Reply