Asset Details
Do you wish to reserve the book?
Quantum chemical investigation of A2LiBiI6 perovskites with Na, K, and Rb for photocatalytic water-splitting application
Hey, we have placed the reservation for you!
By the way, why not check out events that you can attend while you pick your title.
Oops! Something went wrong.
Looks like we were not able to place the reservation. Kindly try again later.
Are you sure you want to remove the book from the shelf?
Quantum chemical investigation of A2LiBiI6 perovskites with Na, K, and Rb for photocatalytic water-splitting application
Do you wish to request the book?
Quantum chemical investigation of A2LiBiI6 perovskites with Na, K, and Rb for photocatalytic water-splitting application
Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy
We have requested the book for you!
Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.
Oops! Something went wrong.
Looks like we were not able to place your request. Kindly try again later.
Journal Article
Quantum chemical investigation of A2LiBiI6 perovskites with Na, K, and Rb for photocatalytic water-splitting application
2026
Overview
Perovskite materials have received a lot of attention due to their distinctive structural, electronic, and optical characteristics, particularly in photocatalytic water splitting applications. This work aims to explore structural, electronic, optical, elastic, and mechanical properties of cubic-phase A
2
LiBiI
6
(A = Na, K, Rb) double perovskites using DFT within the GGA-PBE framework. All compounds exhibit negative formation energies (−1.45, −1.14, and −1.07 eV) along with the tolerance factors ranging from 0.820 to 0.896, which fall within the perovskite stability domain. In the phonon dispersion analysis of all compounds, no imaginary frequencies appeared, confirming their dynamic stability. The materials possess a bandgap 1.891–2.014 eV (GGA-PBE) and 1.896–2.038 eV (YS-PBE0), appropriate for visible light absorption, with band gap energies increasing systematically with A-site ionic radius (Na < K < Rb). Dielectric function analysis reveals stable dispersion across the visible spectrum, with static dielectric constants ranging from 3.9 to 4.7, indicating a high degree of polarizability. Mechanical assessments, including positive shear modulus (G) values and Pugh’s ratio (B/G > 1.75), confirm their ductile and stable nature. This work lays the groundwork for designing cost-effective photocatalytic materials for hydrogen evolution reaction (HER).
