4.6 Article

Understanding photoluminescence of Cs2ZrCl6 doped with post-transition-metal ions using first-principles calculations

Journal

PHYSICAL REVIEW B
Volume 105, Issue 19, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.105.195137

Keywords

-

Funding

  1. National Key Research and Development Program of China [2018YFA0306600]
  2. Anhui Initiative in Quantum Information Technologies [AHY050000]
  3. National Natural Science Foundation of China [11974338, 52161135110]
  4. China-Poland Intergovernmental Science and Technology Cooperation Program [2020 [15] /10]

Ask authors/readers for more resources

This study reveals the mechanisms of photoluminescence in doped lead-free halide perovskites through theoretical calculations, showing that the main photoluminescence can be attributed to highly localized self-trapped excitons. The research may inspire further understanding of the photoluminescence mechanisms in other materials.
Doped lead-free halide perovskites have been widely reported for impressive photoluminescence properties. Herein we study the mechanisms of photoluminescence in Se4+-, Te4+-, Sb3+-, and Bi3+-doped Cs2ZrCl6 and also in this undoped host via first-principles calculations with hybrid density functionals. The results show that the main photoluminescence in the host, as well as isovalent and aliovalent dopants, can be attributed to highly localized self-trapped excitons composed of an electron on Zr and a V-k center (molecular-like Cl-2(-)), MCl6 (M = Se4+, Te4+), and MCl5 (M = Bi3+, Sb3+) complexes, respectively. The systematic underestimation of the emission energies is discussed and is attributed to the over-relaxation of the excited-state geometric structures. Our results illustrate the photoluminescence processes and excited-state dynamics in host and aliovalent dopant of Cs2ZrCl6, which may inspire further revelations of the mechanisms of photoluminescence of other materials in the tetravalent halide perovskite family.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available