Ab initio investigation of the physical properties of Tl based chloroperovskites TlXCl3 (X = Ca and Cd)
Source abstract
Abstract
This theoretical study is performed to investigate structural, elastic, and electronic properties as well as optical response to incident photons of thallium based chloroperovskite TlXCl3 (X = Ca and Cd) compounds. Both compounds have a stable crystal structure with optimized lattice constants ranging from 5.40 Å to 5.26 Å. The elastic parameters such as elastic constants, bulk modulus, anisotropy factor, Poisson’s ratio, and Pugh’s ratio are evaluated. Poisson’s ratio describes the ductile nature of these materials. The band structure and elemental contribution to different states for all the compounds are analyzed. Materials have a wide bandgap with indirect band nature. Optical parameters such as dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, and optical conductivity are studied in the energy range of 0 eV–30 eV. The comparative results suggest that thallium based compounds are important to be used as scintillating materials and stimulate further experimental investigations of such compounds.
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Research context
OpenAlex topics: Perovskite Materials and Applications · Solid-state spectroscopy and crystallography · Optical properties and cooling technologies in crystalline materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Physics, Kohat University of Science and Technology 1 , Kohat 26000, KP, Pakistan
Department of Physics, University of Lakki Marwat 2 , Lakki Marwat 28420, Khyber Pakhtunkhwa, Pakistan
School of Material Science and Engineering, Jiangsu University 3 , Zhenjiang 212013, China
Faculty of Materials Science and Engineering, Kunming University of Science and Technology 4 , Kunming 650093, China
Department of Physics, COMSATS University Islamabad 5 , 45550 Islamabad, Pakistan
Department of Mathematics Education, University of Education Winnebakumasi-(kumasicompus) 6 , Kumasi, 00233, Kumasi, Ghana
Department of Mathematics, University of Lakki Marwat 7 , Lakki Marwat 28420, Khyber Pakhtunkhwa, Pakistan
Department of Physics, Abdul Wali Khan University 8 , 23200 Mardan, Pakistan
University of Lakki Marwat 9 , Lakki Marwat 28420, Khyber Pakhtunkhwa, Pakistan
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