First-principles calculations to investigate structural, mechanical, electronic, optical, and thermoelectric properties of novel cubic double Perovskites X2AgBiBr6 (X=Li, Na, K, Rb, Cs) for optoelectronic devices

被引:22
作者
Aqtash, Nabil Al [1 ,2 ]
Al Azar, Said M. [3 ]
Al-Reyahi, Anas Y. [1 ]
Mufleh, Ahmad [4 ]
Maghrabi, Mufeed [1 ]
Essaoud, Saber Saad [5 ]
Berarma, Khadidja [6 ]
Mousa, Ahmad A. [7 ,8 ]
机构
[1] Hashemite Univ, Fac Sci, Dept Phys, Zarqa, Jordan
[2] Univ Nebraska Omaha, Fac Sci, Dept Phys, Omaha, NE 68182 USA
[3] Zarqa Univ, Fac Sci, Dept Phys, Zarqa, Jordan
[4] Prince Sattam Bin Abdulaziz Univ, Preparatory Deanship, Al Kharj, Saudi Arabia
[5] Ecole Normale Super Kouba, Lab Phys Particules & Phys Stat, Algiers 16050, Algeria
[6] Univ Msila, Dept Chem, Lab Inorgan Mat, Msila, Algeria
[7] Middle East Univ, Dept Basic Sci, Amman, Jordan
[8] Appl Sci Private Univ, Appl Sci Res Ctr, Amman, Jordan
关键词
Double perovskite; DFT; full hybrid functional; solar cell; optical and thermo-electronic conductivities; HALIDE DOUBLE PEROVSKITE; EXPLORATION; BR;
D O I
10.1080/08927022.2023.2251604
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Structural, elastic, electronic, optical, and thermoelectric properties of cubic double perovskites X2AgBiBr6 (X = Li, Na, K, Rb, Cs) were investigated using the density functional theory (DFT) method. The DFT calculations were carried out with various exchange-correlation potentials, e.g. LDA, GGA-PBE, GGA-WC, and hybrid functionals (YS-PBE0). Structural and elastic properties of X2AgBiBr6 demonstrate that these compounds are ionically bonded, elastically stable, ductile, and anisotropic. Calculations show that the compounds are semiconductors with indirect bandgap at the (X- L) point, with bandgap values of 2.124, 2.222, 2.198, 2.209, and 1.902 eV for X2AgBiBr6 (X = Li, Na, K, Rb, and Cs), respectively. Due to their distinguishing optical characteristics and indirect wide bandgap, these compounds might be utilised as absorber layers in solar cells and other optoelectronic devices. Moreover, thermoelectric properties show that the Figure of Merit (ZT) has values of 0.713, 0.723, 0.721, 0.726, and 0.728 for X2AgBiBr6 (X = Li, Na, K, Rb, Cs). The Figure of Merit shows a plateau in the temperature range of 500-900 K, which corresponds to the highest value of ZT. All investigated compounds have holes as the majority of charge carriers. Thermoelectric properties of X2AgBiBr6 compounds reveal that these compounds can be employed in thermoelectric devices.
引用
收藏
页码:1561 / 1572
页数:12
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