Tuning of the electronic bandgap of lead-free double perovskites K2AgBiX6 (X = Cl, Br) for solar cells applications and their thermoelectric characteristics

被引：75
|
作者：
Iqbal, Muhammad Waqas [1 ]
Manzoor, Mumtaz [1 ]
Noor, N. A. [1 ]
Rehman, Ibadur [1 ]
Mushahid, Nohseen [2 ]
Aftab, Sikandar [3 ]
Alanazi, Yousef Muhammad [4 ]
Ullah, Hamid [1 ]
Afzal, Amir Muhammad [1 ]
机构：
[1] Riphah Int Univ, Dept Phys, Lahore Campus, Islamabad, Pakistan
[2] Univ Lahore, Dept Phys, Lahore, Pakistan
[3] Sejong Univ, Dept Intelligent Mechatron Engn, Sch Intelligent Mechatron Engn, Seoul, South Korea
[4] King Saud Univ, Coll Engn, Chem Engn Dept, Riyadh, Saudi Arabia
来源：
SOLAR ENERGY | 2022年 / 239卷
关键词：
Lead-free Double Perovskites; Solar cells; Electronic Bandgap; Thermoelectric properties; Figure of merit; HALIDE DOUBLE PEROVSKITES; OPTICAL-PROPERTIES; AB-INITIO; 1ST-PRINCIPLES; STABILITY; PRESSURE; SEMICONDUCTORS; TRANSITIONS; CS2AGBIBR6; ALLOYS;
D O I：
10.1016/j.solener.2022.05.018
中图分类号：
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号：
0807 ; 0820 ;
摘要：
Lead-free double-perovskites (DPs) K2AgBiX6 (X = Cl, Br) has been executed as well as examined by ab-initio computations for solar cell energy sources. Improved and latest Becke and Johnson potential (TB-mBJ) has been suggested to calculate optoelectronics characteristics. The lattice constants reported theoretical and computed values using Perdew-Burke-Ernzerhof's generalized-gradient-approximation (PBEsol-GGA) had been determined in good agreement. The calculated bandgap 2.3 eV (K2AgBiCl6) and 1.5 eV (K2AgBiBr6) disclosed their indirect nature, which showed that these are suitable potential candidates for visible light solar-cell (SC). Optical ranges explain the dielectric-constant, light absorption and reflection, and refractive index. The maximum absorption band has been noted within the wavelength of 620-310 nm. In addition, the BoltzTraP (BT) Code has been determined thermoelectric characteristics that result in higher value Seebeck coefficient and lower thermal conductivity. Hence, executed theoretical calculation proposed that examined material has potential application in renewable energy fields.
引用
收藏
页码：234 / 241
页数：8
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