Study of optical and thermoelectric properties of double perovskites Cs2KTlX6 (X = Cl, Br, I) for solar cell and energy harvesting

被引：59
作者：
Albalawi H. [1 ]
Mustafa G.M. [2 ]
Saba S. [3 ]
Kattan N.A. [4 ]
Mahmood Q. [5 ,6 ]
Somaily H.H. [7 ,8 ]
Morsi M. [9 ,10 ]
Alharthi S. [11 ]
Amin M.A. [11 ]
机构：
[1] Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), P.O. Box 84428, Riyadh
[2] Department of Physics, Division of Science and Technology, University of education, Lahore
[3] Centre of Excellence in Solid State Physics, University of the Punjab, Lahore
[4] Department of Physics, College of Science, Taibah University, Medina
[5] Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam
[6] Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam
[7] Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413
[8] Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha
[9] Department of Physics, College of Arts and Science, Wadi Addawasir, Prince Sattam bin Abdulaziz University
[10] Department of Physics, Girl Collage for Art, Science, and Education, Ain-Shams University, Cairo
[11] Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif
来源：
Materials Today Communications | 2022年 / 32卷
关键词：
Double perovskites; Electronic properties; Optical properties; Spin-orbit coupling; Transport properties;
D O I：
10.1016/j.mtcomm.2022.104083
中图分类号：
学科分类号：
摘要：
The double perovskites have emerging optical properties and extensively studied solar cells and renewable energy. In this work, we have investigated the optical, electronic and transport properties of Cs2KTlX6 (X = Cl, Br, I) using density functional theory. The thermodynamic stability is determined from the calculation of enthalpy of formation and structural stability is probed by computing the tolerance factor. Energy-volume optimization graphs reveal that lattice constant increased (11.31–12.80 Å) and bulk modulus decreased (20.46–15.90 GPa) with the increasing size of halogens. The optical properties are computed using TB-mBJ which reveals direct bandgaps (3.10, 2.0, 0.96) eV for (Cl, Br, I). In addition, the dielectric constant, refractive index, and reflectivity has been discussed in detail in the energy range of 0–6 eV. The absorption bands are recorded in infrared, visible and ultraviolet regions for Cl, Br and I based DPs. The temperature and chemical potential dependent transport properties are computed using BoltzTrap code. The appropriate values of thermoelectric parameters with high figure of merit at room temperature show the potential of these DPs for thermoelectric applications. © 2022 Elsevier Ltd
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