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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Veröffentlicht in:	RSC advances Jg. 12; H. 42; S. 27517 - 27524
Hauptverfasser:	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
Sprache:	Englisch
Veröffentlicht:	Cambridge Royal Society of Chemistry 22.09.2022
Schlagworte:	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-Zugang:	Volltext
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