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.
引用
收藏
相关论文
共 40 条
  • [21] Density functional theory based computation of the optoelectronic properties of double perovskites A2InAgBr6 (A= Na, Cs, Rb, and K) and their performance assessment as absorber for photovoltaic applications
    Kumar, Gagan
    Ravidas, Babban Kumar
    Bhattarai, Sagar
    Roy, Mukesh Kumar
    Samajdar, Dip Prakash
    MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2025, 190
  • [22] Structural, mechanical, optoelectronic and thermoelectric properties of double perovskite compounds Cs2TeX6 (X = Br, I) for energy storage applications: First principles investigations
    Siad, A. Bekhti
    Baira, M.
    Siad, M. B.
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 152
  • [23] Insights into optoelectronic behaviors of novel double halide perovskites Cs2KInX6 (X = Br, Cl, I) for energy harvesting: First principal calculation
    Hamideddine, I.
    Jebari, H.
    Ez-Zahraouy, H.
    PHYSICA B-CONDENSED MATTER, 2024, 677
  • [24] Theoretical investigations of optoelectronic and transport properties of Rb2YInX6 (X = Cl, Br, I) double perovskite materials for solar cell applications
    Nawaz, Pakeeza Aymen
    Mustafa, Ghulam M.
    Iqbal, Sadia Sagar
    Noor, N. A.
    Ahmad, Tasawer Shahzad
    Mahmood, Asif
    Neffati, R.
    SOLAR ENERGY, 2022, 231 : 586 - 592
  • [25] DFT calculations of optoelectronic and thermoelectric properties of K2NaTlX6 (X = Cl, Br, I) halide double perovskites for energy harvesting applications
    Zafar, Rabia
    Naseem, Shahzad
    Riaz, Saira
    Noor, N. A.
    Mahmood, Asif
    Shahzad, Khuram
    PHYSICA SCRIPTA, 2023, 98 (11)
  • [26] DFT study of optoelectronics and transport properties of double perovskites Cs2YCuX6 (X = Cl, Br, I) for energy conversion devices
    Nazir, Sadia
    Maqsood, Saba
    Noor, N. A.
    Mumtaz, Sohail
    Moussa, Ihab Mohamed
    POLYHEDRON, 2024, 256
  • [27] The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of A2ZrX6 'Defect' Perovskite Materials: A Theoretical Density Functional Theory Study
    Kolokytha, Christina
    Lathiotakis, Nektarios N.
    Kaltzoglou, Andreas
    Petsalakis, Ioannis D.
    Tzeli, Demeter
    MATERIALS, 2025, 18 (03)
  • [28] First-principles study on structural, electronic and optical properties of halide double perovskite Cs2AgBX6 (B = In, Sb; X = F, Cl, Br, I)
    Yu, Chol-Jun
    Ri, Il-Chol
    Ri, Hak-Myong
    Jang, Jong-Hyok
    Kim, Yun-Sim
    Jong, Un-Gi
    RSC ADVANCES, 2023, 13 (23) : 16012 - 16022
  • [29] Comprehensive analysis of structural, mechanical, optoelectronic, and thermodynamic properties of Ba2XBiO6 (X = Y, La) double perovskites using density functional theory
    Rahman, Nasir
    Husain, Mudasser
    Ullah, Wasi
    Azzouz-Rached, Ahmed
    Albalawi, Hind
    Bayhan, Zahra
    Alsalhi, Sarah A.
    PHYSICA SCRIPTA, 2024, 99 (09)
  • [30] Exploring the optoelectronic properties of novel lead-free double halide perovskites Cs2NaInX6 (X = Br, Cl, I) for photovoltaic applications: DFT study
    Jebari, H.
    Hamideddine, I.
    Ez-Zahraouy, H.
    JOURNAL OF THE KOREAN CERAMIC SOCIETY, 2024, 61 (4) : 599 - 604