Heavy thallium based fluoroperovskite TlAF3 (A = Ge, Sn and Pb) compounds: a computational investigation

The use of heavy elements to build a stable system increases the effective atomic number, making it useful in a variety of applications such as radiation detection and shielding. This study reports the density functional theory (DFT) based investigations on new Thallium based heavy fluoroperovskites...

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Published in:Optical and quantum electronics 2022-07, Vol.54 (7), Article 396
Main Authors: Zaman, Shams U., Khan, Sajid, Mehmood, Nasir, Rahman, Altaf Ur, Ahmad, Rashid, Sultan, Nadia, Ullah, Farhat, Kim, H. J.
Format: Article
Language:English
Subjects:
Absorptivity
Atomic properties
Characterization and Evaluation of Materials
Computer Communication Networks
Conduction bands
Cubic lattice
Density functional theory
Electrical Engineering
Electron states
Fluorine
Germanium
Heavy elements
Lasers
Lattice parameters
Lead
Optical activity
Optical Devices
Optics
Perovskite structure
Perovskites
Photonics
Physics
Physics and Astronomy
Radiation shielding
Refractivity
Thallium
Tin
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Summary:The use of heavy elements to build a stable system increases the effective atomic number, making it useful in a variety of applications such as radiation detection and shielding. This study reports the density functional theory (DFT) based investigations on new Thallium based heavy fluoroperovskites TlAF 3 (A = Ge, Sn and Pb). These compounds have a cubic perovskite structure with optimal lattice constants ranging from 4.49 to 4.85 Å. Electronic behaviors of the compounds is found to be insulating with the maximum band gap of up to 1.90 eV, having indirect band nature. In all investigated compounds, the fluorine atom provides a significant number of electronic states to the valence and conduction bands. The optical activity is evaluated by determining the refractive index, extinction coefficient, optical conductivity, reflectivity, and absorption coefficients up to photon energies of 20 eV. The properties of present compounds are being reported for the first time.
ISSN:0306-8919
1572-817X
DOI:10.1007/s11082-022-03755-z