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DFT analysis of wide band gap TlBaCl3 and CsBaCl3 chloroperovskites for UV applications

Abstract In this work, we investigate the structural, electronic, optical, and elastic properties of RBaCl3 (R = Tl and Cs) chloroperovskites using Density Functional Theory (DFT). The Tran-Blaha modified Becke-Johnson (TB-mBJ) potential within the WIEN2k code is employed to enhance the accuracy of...

Deskribapen osoa

Gorde:
Egile Nagusiak: Amir Ullah, Nourreddine Sfina, M. D. Alshahrani, Salma Alshehri, Vineet Tirth, Ali Algahtani, Wafa Mohammed Almalki, Nasir Rahman, Mudasser Husain, Ahmed Azzouz-Rached, Abid Ali Khan, Hamza Rekab-Djabri, Rashid Ahmad
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: Nature Portfolio 2025-09-01
Saila:Scientific Reports
Gaiak:
Chloroperovskites
DFT
WIEN2K
Structural
Elastic and optoelectronic properties
Sarrera elektronikoa:https://doi.org/10.1038/s41598-025-18037-3
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