Ns2-containing vacancy-ordered double perovskites for optoelectronic applications: A first-principles investigation. (October 2021)

• Record Type: Journal Article
• Authors: Cui, Yuqiong; Wang, Xiaofeng; Chen, Xiaolin; Wen, Yufeng; Zhao, Shuai
• Is Part Of: Solid state communications. Volume 337(2021)
• Publication Date: 2021-10
• Subjects: Vacancy-ordered double perovskites -- Lone-pair electrons -- Dipole matrix element -- Decomposition energy; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2021.114462
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: Vacancy-ordered double perovskites have attracted broad attention due to the thermostability and excellent optoelectronic properties. Here, we report first-principles investigations on optoelectronic properties of a series of ns 2 -containing vacancy-ordered double perovskites by substituting monovalent Cs with divalent Ba. These perovskites are predicted to show indirect bandgaps similar to the bismuth-based double perovskites. Unlike the regular metal halide perovskites, the 6 s orbital of A -site Ba cation in these ns 2 -containing compounds composes lower conduction bands, and calculated dipole matrix elements demonstrate the influence of A -site Ba 6 s -orbital on the optical absorption. Moreover, decomposition energies, electronic bandgaps, and effective masses of holes and electrons are calculated to assess the potential optoelectronic application, which could be a theoretical guide for exploring novel lead-free perovskite materials. Highlights: ns 2 -containing vacancy-ordered double perovskites are investigated. Decomposition energies are calculated to evaluate the stability. Bandgaps, effective masses and absorption are calculated.