Study of lead-free vacancy ordered double perovskites Cs2TeX6 (X = Cl, Br, I) for solar cells, and renewable energy

被引:31
作者
Albalawi, Hind [1 ]
Nazir, Ghazanfar [2 ,3 ]
Younas, Muhammad [4 ]
Al-Qaisi, Samah [5 ]
Ashiq, M. G. B. [6 ,7 ]
Alzahrani, Jameelah [6 ,7 ]
Somaily, H. H. [8 ,9 ]
Morsi, Manal [10 ,11 ]
Ghrib, T. [6 ,7 ]
机构
[1] Princess Nourah bint Abdulrahman Univ PNU, Coll Sci, Dept Phys, POB 84428, Riyadh 11671, Saudi Arabia
[2] Sejong Univ, Dept Nanotechnol & Adv Mat Engn, Seoul 05006, South Korea
[3] Sejong Univ, Hybrid Mat Ctr HMC, Seoul 05006, South Korea
[4] King Fahd Univ Petr & Minerals, Core Res Facil, Dhahran 31261, Saudi Arabia
[5] Palestinian Minist Educ & Higher Educ, Nablus, Palestine
[6] Imam Abdulrahman Bin Faisal Univ, Basic & Appl Sci Res Ctr, POB 1982, Dammam 31441, Saudi Arabia
[7] Imam Abdulrahman Bin Faisal Univ, Dept Phys, Coll Sci, POB 1982, Dammam 31441, Saudi Arabia
[8] King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, POB 9004, Abha 61413, Saudi Arabia
[9] King Khalid Univ, Fac Sci, Dept Phys, POB 9004, Abha, Saudi Arabia
[10] Prince Sattam bin Abdulaziz Univ, Dept Phys, Coll Arts & Sci, Wadi Addawasir, Saudi Arabia
[11] Ain Shams Univ, Girl Coll Art Sci & Educ, Dept Phys, Cairo, Egypt
关键词
dated; double perovskites semiconductors; tuning of bandgap from visible to infrared region; solar cell applications; electrical conductivity; thermodynamic behavior; THERMOELECTRIC PROPERTIES; EFFICIENT; TRANSITION; TOLERANCE; TRANSPORT;
D O I
10.1088/1402-4896/ac831b
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Herein, the electronic, optical, mechanical, and transport properties of a double perovskites Cs2TeX6 (X = Cl, Br, I) are explored with the focus on solar cell and thermoelectric applications by the density functional theory (DFT). The feasibility of structural, thermodynamic, and elastic stabilities is arbitrated by a tolerance factor, formation energy, and elastic constant, respectively. Further, the Poisson and Pugh's ratio display the ductile behavior of studied compounds. From the electronic properties analysis, it is revealed that the bandgap decreases by changing Cl with Br, and I from 2.67 eV to 2.52 eV and 1.73 eV, respectively which in results tune the optical properties from visible to infrared region. The shifting of maximum absorption from visible to infrared region makes them promising materials for solar cell and remote sensing devices. Moreover, various optical parameters including refractive index, reflectivity, and optical loss were also reported. Additionally, the transport characteristics were analyzed by electrical, thermal conductivities, and figure of merit (ZT) versus temperature and chemical potential effect. The ZT increases from Cl to I substitution. At the end, the thermodynamic behavior studied by specific heat capacity, Debye temperature and Hall coefficient was presented. All these characteristics have demonstrated that our studied materials are excellent choice for probing solar cell and renewable energy applications.
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页数:14
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