Electronic structure of all-inorganic perovskites. Towards the design and modeling of solar cells

HARRY B. SALTOS SÁNCHEZ; L. LIMOUSIN; LUCAS OLIVERA; CAPPELLETTI MARCELO; GIL REBAZA, ARLES V.

Trujillo

Simposio; III Simposio Internacional de Nanociencia y Nanotecnología NANO 2021; 2021

Universidad Nacional de Trujillo (UNT), Perú.

This work focuses on the theoretical-computational studies of different physical properties for CsGexPb1-xA3 and CsSnxPb1-xA3 (A = Cl, Br, I; 0 ≤ x ≤ 1) compounds, such as formation energy, electronic structure, electronic band-gap and optical absorption spectra. For this purpose, we have performed a set of ab-initio calculations based on quantum mechanics in the framework of the Density Functional Theory, together with machine learning techniques. The results obtained allowed us to understand their physical processes to promote synthesis and characterization of new high-performance materials for solar cells, seeking to be a more ?eco-friendly? alternative by using less Pb in them, or even compounds without Pb.