We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
First-principles study of structural, electronic, elastic and optical properties of alkali lead iodides MPbI<sub>3</sub> (M = Li, Na, K).
- Authors
Abdulla, Hameed T.; Sami, Sarkawt A.
- Abstract
Inorganic halide-based perovskites are of great interest as materials for photo-voltaic and optoelectronic devices. Here we present a first-principles study of the structural, electronic, elastic and optical properties of alkali-metal lead iodides MPbI3 (M = Li, Na, K), with the emphasis on the role of their first cation M. In particular, this work is the first investigation of the elastic and optical properties of MPbI3 (M = Na, K). Our results show that the first cation has insignificant effect on the properties mentioned above, although there is some increase in the lattice constant when we pass from Li to Na. The energy band gap values calculated for our perovskites in a generalized gradient approximation agree with the available theoretical data but not with the experimental results. A better agreement with the experiment can be achieved with the approaches of Green’s function and screened Coulomb interaction approximation. We demonstrate that our compounds have a direct band gap. The optical properties of MPbI3 are calculated using a density-functional perturbation theory. Our data shows that MPbI3 (M = Na, K) have a weak response to electromagnetic radiation at high photon energies and a strong response at low energies.
- Subjects
ELASTICITY; ALKALI metals; OPTICAL properties; LEAD iodide; GREEN'S functions; COULOMB functions; PEROVSKITE
- Publication
Ukrainian Journal of Physical Optics, 2023, Vol 24, Issue 1, p1
- ISSN
1609-1833
- Publication type
Article
- DOI
10.3116/16091833/24/1/1/2023