Theoretical investigation of the functional and photocatalytic properties of Li 2 TiX 6 (X = Cl, Br, and I) double perovskites using density functional theory

New Journal of Chemistry 2026

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Authors: Lalrin Puia, Laltha Kimi, Angela Chinggelkim, Renthlei Zosiamliana, Lalhum Hima, Celestine Lalengmawia, Lalrin Thara, Shivraj Gurung, Lalhriat Zuala
DOI: 10.1039/d6nj00263c
Cited by: 1
References: 114

Abstract

This study investigates the untapped potential of Li 2 TiX 6 (X = Cl, Br, and I) as a high-efficiency photocatalyst using density functional theory (DFT) in the VASP framework.

Fields of Study & Subjects

Advanced Photocatalysis Techniques Inorganic Chemistry and Materials Crystal Structures and Properties

Publication details

Journal / source
New Journal of Chemistry
Publisher
Royal Society of Chemistry (RSC)
Volume
50
Issue
16
Pages
6721–6733
Publication date
1 January 2026
Language
EN