This exercise investigates the properties and usability of several materials in terms of applications in photovoltaic.
The exercise will teach you how to set up your material and investigate the most important parameters like the band gap and the absorption spectrum from first principles calculations. The first part shows how to calculate a converged band structure. In the second part you will learn how to calculate an absorption spectrum within the random phase approximation. Finally, you will compare different materials in the third part.
Part 1: Setup of the structure and bandstructure calculations¶
pv1.ipynb shows how to set up the
material and how to calculate a converged band structure.
Set up the atomic structure and optimize its geometry
Calculate the band gap, band gap position, and band structure
Compare the performance of different exchange correlation functionals
Part 2: Absorption spectrum¶
pv2.ipynb teaches how to set up
calculations of the dielectric function to find the absorption spectrum.
Understanding the dielectric function
First basic tests on the convergence of absorption spectra in the random phase approximation
Write/submit batch jobs
Part 3: Discussion¶
In the last notebook
pv3.ipynb the results for different
materials are plotted and discussed.
Special care is taken of the convergence.