First-principles study of electronic and optical properties of lead-free double perovskites Cs2NaBX6 (B = Sb, Bi; X = Cl, Br, I)

By Shuai Zhao, Kumiko Yamamoto, S. Iikubo, Shuzi Hayase, T. Ma. Journal of Physics and Chemistry of Solids, 2018

187 citations recorded by the source corpus.

Abstract Organolead halide perovskite is regarded as the most promising light-harvesting material for next-generation solar cells; however, the intrinsic instability and toxicity of lead are still of great concern. Bismuth is ecofriendly and has electronic properties similar to those of lead, which has gradually attracted interest for optoelectronic applications. However, the valence state of bismuth is different from that of lead, eliminating the possibility of replacing lead by bismuth in organolead halide perovskites. To address this matter, one feasible strategy is to construct B-site double perovskites by the combination of Bi3+ and B+ in 1:1 ratio. In this work, lead-free halide double perovskites of the form Cs2NaBX6 (B = Sb, Bi; X = Cl, Br, I) were investigated by first-principles calculations. The electronic properties, optical absorption coefficients, and thermodynamic stability of these compounds were investigated to ascertain their potential application in solar energy conversion. The results provide theoretical support for the exploration of lead-free perovskite materials in potential optoelectronic applications.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/cbf1e0fcc3a7ece68e2a010586b53c0632cbfc09

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

  1. E. Meyer
  2. Raymond Tichaona Taziwa
  3. Dorcas Mutukwa
  4. Nyengerai Zingwe

Citations in the corpus