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Exploring the properties of quaternary X2NaTlF6 (X = Cs, Rb) halide double perovskite materials for energy conversion, harvesting, and storage using density functional theory
被引:0
|作者:
Gohar Ayub
Mudasser Husain
Nourreddine Sfina
Rajwali Khan
Mohammad Sohail
Hafiza Sumaira Waheed
Muawya Elhadi
Barno Sayfutdinovna Abdullaeva
Nasir Rahman
机构:
[1] University of Lakki Marwat,Department of Physics
[2] Peking University,State Key Laboratory of Mesoscopic Physics, Department of Physics
[3] King Khalid University,College of Sciences and Arts in Mahayel Asir, Department of Physics
[4] Riphah International University,Department of Physics
[5] Shaqra University,Department of physics, Faculty of Science and Humanities
[6] Vice-Rector for Scientific Affairs,Department of Mathematics and Information Technologies, Faculty of Mathematics and Physics
[7] Tashkent State Pedagogical University,undefined
来源:
Optical and Quantum Electronics
|
2024年
/
56卷
关键词:
Halide double perovskites;
DFT;
WIEN2K;
Structural properties;
Optoelectronic properties;
And mechanical properties;
D O I:
暂无
中图分类号:
学科分类号:
摘要:
Double perovskites (DPs) have attracted considerable attention for their potential in optoelectronic and thermoelectric applications. In this study, we utilize the WIEN2K code, which relies on density functional theory, to analyze the structural, electronic, mechanical, and optical properties of X2NaTlF6 (X = Cs, Rb). To assess the material’s structural durability, we determine the tolerance factor, and thermodynamic stability is examined through formation energy and phonon calculations. Mechanical stability is confirmed through the relationship between elastic constants, specifically C11 - C12 > 0, C11 > 0, C11 + 2C12 > 0, and B > 0. Furthermore, an analysis of elasticity using the IRelast package reveals their resilience, anisotropic properties, and mechanical stability. The calculated elastic moduli indicate that Rb2NaTlF6 displays ductile behavior, while Cs2NaTlF6 demonstrates brittleness, depending on the specific elastic constant under consideration. Utilizing the modified Beck and Johnson potential (TB-mBJ), we determine band gaps of 1.23 eV for Rb2NaTlF6 and 1.64 eV for Cs2NaTlF6 DPs. Additionally, we investigate optical properties, including refractive index, dielectric constant, and reflectivity, providing further insights into their behavior. Optical property calculations for both compounds suggest their potential suitability for use in optoelectronic devices, particularly LEDs, owing to their UV-Vis range absorption characteristics.
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