Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3 - Unité de Dynamique et de Structure des Matériaux Moléculaires Accéder directement au contenu
Article Dans Une Revue Materials Science in Semiconductor Processing Année : 2022

Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3

Résumé

The physical properties of functional oxides can be fine-tuned by an appropriate dopant in the A and B sites of the perovskite lattice structure. In this study, cobalt (Co) was used as a dopant to investigate its influence on the structural, electronic, and optical properties of BaSnO3 using density functional theory (DFT) within WIEN2K-code based on the generalized gradient approximation (GGA) and the modified Becke-Johnson exchange potential (mBJ). Calculations were performed for BaSn1-xCoxO3 oxide with x = 0, 12.5, 25, 37.5 and 50%. Analyses of the studied materials have revealed that the lattice parameter has linearly decreased from 4.171 Å (x = 0%) to 4.069 Å (x = 50%) upon increasing Co-doping concentration. Pure BaSnO3 has an indirect energy bandgap (R–Γ) of 2.6 eV, while the valence band maximum (VBM) and the conduction band minimum (CBM) were both located in the Γ point of the Brillouin zone implying a direct energy bandgap for the Co-doped BaSnO3. Additionally, the optical energy bandgap was reduced by 46% for x = 50%. Moreover, the absorption coefficient has increased from around 1 × 105 cm−1 (x = 0%) to a maximum of about 6 × 105 cm−1 in the UV band and 2.5 × 105 cm−1 at the beginning of the visible band upon Co-doping (x = 50%). The present study, therefore, shows that Co-doped BaSnO3 is a very interesting material for the performance enhancement of oxides dedicated to photovoltaic and optoelectronic
Fichier principal
Vignette du fichier
S1369800121005576.pdf (1.68 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-04459581 , version 1 (22-07-2024)

Licence

Identifiants

Citer

Soukaina Chahib, Daniel Fasquelle, Gérard Leroy. Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3. Materials Science in Semiconductor Processing, 2022, 137, pp.106220. ⟨10.1016/j.mssp.2021.106220⟩. ⟨hal-04459581⟩
12 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More