Multi-functional lead-free Ba2XSbO6 (X = Al, Ga) double perovskites with direct bandgaps for photocatalytic and thermoelectric applications: A first principles study

被引:36
作者
Naseri, Mosayeb [1 ,2 ]
Salahub, Dennis R. [1 ]
Amirian, Shirin [2 ]
Shahmohamadi, Hatef [1 ]
Rashid, Mohammad Abdur [3 ]
Faraji, Mehrdad [4 ,5 ]
Fatahi, Negin [2 ]
机构
[1] Univ Calgary, Dept Chem, Inst Quantum Sci & Technol, CMS Ctr Mol Simulat, 2500 Univ Drive NW, Calgary, AB T2N 1N4, Canada
[2] Islamic Azad Univ, Dept Phys, Kermanshah Branch, Kermanshah, Iran
[3] Jashore Univ Sci & Technol, Dept Phys, Jashore 7408, Bangladesh
[4] Ist Italiano Tecnol, Via Morego 30, Genoa, Italy
[5] Univ Genoa, Dipartimento Chim & Chim Ind, Via Dodecaneso 31, I-16146 Genoa, Italy
基金
加拿大自然科学与工程研究理事会;
关键词
Double perovskite; Electronic properties; Optical properties; Water splitting thermoelectric properties; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE; TRANSPORT; RANGE; BR; FORMABILITY; CS2AGSBCL6; EXCHANGE; CL;
D O I
10.1016/j.mtcomm.2023.105617
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In this paper, the structural formability, electronic, optical, and thermoelectric properties of Ba2XSbO6 (X = Al, Ga) double perovskite oxides are investigated with density functional theory (DFT). Based on our calculations, by considering dynamic stability, energetic stability, the (T)-tolerance and the (mu)-octahedral factors, both Ba2Al-SbO6 and Ba2GaSbO6 double perovskites show perfectly cubic structures with space group Fm-3 m (space group no: 225). Our calculations revealed that Ba2AlSbO6 and Ba2GaSbO6 are semiconductors with direct bandgaps of about 2.87 and 1.86 eV. As a direct bandgap semiconductor with tunable electronic and optical properties, it has been found that these materials are promising candidates for use in water splitting. Furthermore, optical properties investigation has represented remarkable optical properties as they exhibit good absorption co-efficients in the visible region of the spectrum. Moreover, we investigated the effect of hydrostatic pressure in the 0-8 GPa range on the compounds' electronic properties and discovered that stress increases the bandgap of the materials while their band gaps remain direct. Finally, our study on the thermoelectric characteristics of Ba2AlSbO6 and Ba2GaSbO6 indicates that they have good Seebeck coefficients and thermoelectric power factors, making them promising thermoelectric materials. The obtained tunable moderate bandgaps, good optical ab-sorption in the visible light region, and high power factors suggest the double perovskite materials for use in different electronic, optical and thermoelectric applications, especially in new energy production applications.
引用
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页数:11
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