Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

The structural, electronic, optical, and mechanical characteristics of the cubic inorganic perovskites XZrO 3 (X = Rb and K) based on Rb and K were studied using Cambridge Serial Total Energy Package (CASTEP)-based density functional theory (DFT) via the ultrasoft pseudo-potential (USP) plane wave a...

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Bibliographic Details

Published in:	RSC advances Vol. 12; no. 42; pp. 27517 - 27524
Main Authors:	Shahzad, Muhammad Khuram, Mujtaba, Syed Taqveem, Hussain, Shoukat, Rehman, Jalil Ur, Farooq, Muhammad Umair, Khan, Muhammad Aslam, Tahir, Muhammad Bilal, Mahmood, Muhammad Ali
Format:	Journal Article
Language:	English
Published:	Cambridge Royal Society of Chemistry 22.09.2022
Subjects:	Density functional theory Ductile-brittle transition Energy gap Lattice parameters Light emitting diodes Mechanical properties Optical properties Perovskites Photovoltaic cells Plane waves Solar cells Zirconium
ISSN:	2046-2069, 2046-2069
Online Access:	Get full text
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