A Comprehensive First-Principles Investigation of Si- and Ti-doped Cs3GeF3 Perovskite

Etleç A., Öner B. B., Alp İ.

Türk Fizik Derneği 41.Uluslararası Fizik Kongresi (TFD41), Muğla, Türkiye, 1 - 05 Eylül 2025, ss.147, (Özet Bildiri)

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Muğla
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.147
  • Gazi Üniversitesi Adresli: Evet

Özet

This paper presents the physical properties of Cs3GeF3 through the projector augmented wave (PAW) approach based on density functional theory (DFT). In contrast to lead and tin, which are widely used in halide perovskites, germanium provides a benign and non-toxic alternative. The optimized cubic unit cell has a lattice parameter of 6.5322 Å, and it exhibits metallic behavior with the Fermi level close to the conduction band minimum. This characteristic opens up the possibility for its usage as an interfacial layer between the electron transport layer (ETL) and the electrode to enhance electron extraction in perovskite solar cells. The optical properties of Si- and Ti-doped Cs3GeF3 have been thoroughly analyzed within this framework in addition to the phonon calculations.