Date:

2026-09-04

DOI Number:

10.1209/0295-5075/ae80f3

Title of Paper:

Bi-based double perovskites and : Candidate materials for p-type transparent conducting applications with wide/ultra-wide band gaps

Journal:

Europhysics Letters

Summary:

Developing high-performance p-type transparent conducting oxides (TCOs) is challenging due to large hole effective masses and limited mobility in oxides. Using first-principles density functional theory calculations, we show Bi-based double perovskites Ba2NbBiO6 and Ba2TaBiO6 are promising candidate materials for p-type transparent semiconductors. Ba2NbBiO6 possesses a wide band gap (WBG) while Ba2TaBiO6 has an ultra-wide band gap (UWBG). Strong Bi-6s/O-2p hybridization at the valence band maximum enhances dispersion, yielding low hole effective masses (0.34–0.39 m0 (PBE), 0.46–1.1 m0 (HSE06)). Both exhibit WBG to UWBG (2.04–2.59 eV (PBE), 3.08–3.68 eV (HSE06)), suppressing visible-light absorption. Idealized 30 nm thin films show high visible transparency, meeting fundamental optical requirements for TCO materials. Favorable electronic/optical properties are complemented by mechanical ductility (Pugh ratios above the threshold) and indications of structural stability with moderate Young's moduli, suggesting potential compatibility with thin-film deposition. Our results identify these perovskites as promising candidate systems for next-generation p-type wide- to ultra-wide-band-gap transparent conductors, highlighting Bi-based double-perovskite engineering for exploring high-transparency, mechanically stable p-type oxides.

Co-author:

Xuan Li,Man Wang,Kequan Wu,Honggang Ye

First Author:

Sara Rahman

Correspondence Author:

Yelong Wu

Volume:

155

Issue:

4

Page Number:

46001

Translation or Not:

No

Date of Publication:

2026-08-01

Links to Published Journals:

https://iopscience.iop.org/article/10.1209/0295-5075/ae80f3