QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Shini96 on February 18, 2019, 05:45

Title: Simulation Of Fluorine doped zinc oxide
Post by: Shini96 on February 18, 2019, 05:45

Hi, I am studying on fluorine doped zinc oxide properties. How do I measure the electrical and thermoelectric properties by varying the surrounding temperature? Is there any way to simulate the model based on surrounding temperature ?

Title: Re: Simulation Of Fluorine doped zinc oxide
Post by: Petr Khomyakov on February 18, 2019, 12:07

I do not fully understand what you mean by "surrounding temperature", especially, for an infinite, bulk material such as zinc oxide. Also, what kind of temperature effects do you want to consider, i.e., only an  increase of the electronic temperature, or  thermal disorder, or both elastic and inelastic electron-phonon interaction effects?

Please take a look at the following tutorials that might be of help to you, https://docs.quantumatk.com/tutorials/thermoelectrics_cnt_isotope/thermoelectrics_cnt_isotope.html (this one shows how to use our thermoelectrics plugin, which allows changing electronic temeperature),  https://docs.quantumatk.com/manual/Types/SpecialThermalDisplacement/SpecialThermalDisplacement.html, as well as the relevant webinars on accounting for electron-phonon interactions within the Boltzmann approach,  special thermal displacement method, LOE, or Molecular Dynamics + Landauer approach.