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.
Highlights
Scintillators are widely used as a radiation detector
We find that lattice constants and ground state energy reduce as metallic ion changes from Ca to Cd
The bulk modulus varies from Ca to Cd, and by the comparison of bulk modulus, TlCdCl3 shows more hardness than TlCaCl3
Summary
Scintillators are widely used as a radiation detector. An efficient scintillator is the one that has high density, high effective atomic number Zeff, excellent energy resolution, high light output, and hardness of radiation and can grow in large dimensions with low cost. There is recently a trend in the development of scintillators for various technological applications, such as in the field of material science, medical diagnostics, and high energy physics. Widespread applications of scintillators, like oil well logging, medical imaging, home land security, and experiments of high energy physics, have driven researchers to discover new scintillators with better efficiency. Due to their cost-effective and easy synthesis, multicolor emission, high photoluminescence quantum yields (PLQYs), wide bandgap, and excellent optical and charge carrier characteristics, halide perovskites have become common among scintillating materials. These characteristics make halide based perovskites ideal for engineering devices such as solar cells, scitation.org/journal/adv light-emitting diodes (LEDs), photo-detector lasers, topological insulators, and even superconductors. Ternary chloride perovskites have a broad range of applications among halide perovskite compounds due to wide bandgap and maximum valued optical absorption coefficients and having bright photoluminescence of narrow band, low exciton binding energies, and long-range carrier diffusion. Due to these properties, such materials are widely examined theoretically as well as experimentally. Ephraim Babu et al reported CsCaCl3 as a better self-activated scintillator. For the production of optical and optoelectronic products, structural and optoelectronic properties of CsPbM3 (M = Cl, Br, and I) are addressed.. Widespread applications of scintillators, like oil well logging, medical imaging, home land security, and experiments of high energy physics, have driven researchers to discover new scintillators with better efficiency.5,6 Due to their cost-effective and easy synthesis, multicolor emission, high photoluminescence quantum yields (PLQYs), wide bandgap, and excellent optical and charge carrier characteristics, halide perovskites have become common among scintillating materials.. Ternary chloride perovskites have a broad range of applications among halide perovskite compounds due to wide bandgap and maximum valued optical absorption coefficients and having bright photoluminescence of narrow band, low exciton binding energies, and long-range carrier diffusion.. Ternary chloride perovskites have a broad range of applications among halide perovskite compounds due to wide bandgap and maximum valued optical absorption coefficients and having bright photoluminescence of narrow band, low exciton binding energies, and long-range carrier diffusion.12,13 Due to these properties, such materials are widely examined theoretically as well as experimentally..
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
