Berlin 2024 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 17: Poster Ib

MM 17.7: Poster

Monday, March 18, 2024, 18:30–20:30, Poster F

Computational Workflow for Defect Calculations for Solar Cell Applications — •Lotte Kortstee and Ivano Eligio Castelli — Department of Energy Conversion and Storage, Technical University of Denmark, Anker Engelundsvej 411, DK 2800 Kgs. Lyngby, Denmark

To aid the discovery of new functional materials and encourage the shift towards sustainable energy sources, the employment of computational tools is essential. A workflow-centered approach is used to study defects in perovskite materials that serve as an indicator for solar cell efficiency.

Using the framework of Density Functional Theory, a workflow is created using the Pydefect package and Atomistic Simulation Environment (ASE). The workflow is used to generate a chemical phase diagram, that identifies the chemical potentials under which the target material is stable. From there, defect calculations are performed on vacancies, interstitials and antisites of varying charge. Moreover, the band-structure and density of states of the compounds are determined to locate charge transition levels in relation to the band gap edges. Using Climbing Image Nudged Elastic Band (CINEB), the kinetics of point defects in the structure can be assessed and related to the formation energy of point defects.

We have applied this workflow to discover perovskites for solar cell applications, focusing on gold-containing tetragonal double perovskites. The properties of these materials are being investigated experimentally at our partner university.

Keywords: Defect Calculation; Pydefects; Solar Cells