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

The notebook 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

The notebook 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.