发布时间：

2026-09-04

DOI码：

10.1209/0295-5075/ae80f3

论文名称：

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

发表刊物：

Europhysics Letters

摘要：

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.

合写作者：

Xuan Li,Man Wang,Kequan Wu,Honggang Ye

第一作者：

Sara Rahman

论文类型：

期刊论文

通讯作者：

伍叶龙

卷号：

155

期号：

4

页面范围：

46001

是否译文：

否

发表时间：

2026-08-01

发布期刊链接：

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