A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies

• Published in: Optical and quantum electronics Vol. 55; no. 11
• Main Authors: Al-Qaisi, Samah, Rached, Habib, Ali, Malak Azmat, Abbas, Zeesham, Alrebdi, Tahani A., Hussein, Khaild I., Khuili, Mohamed, Rahman, Nasir, Verma, Ajay Singh, Ezzeldien, Mohammed, Morsi, Manal
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.11.2023; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Computer Communication Networks; Current carriers; Elastic anisotropy; Elastic properties; Electrical Engineering; Energy technology; Figure of merit; First principles; Lasers; Lattice parameters; Mechanical properties; Optical Devices; Optics; Optoelectronic devices; P-type semiconductors; Perovskites; Photonics; Physical properties; Physics; Physics and Astronomy; Thermoelectricity; Solar cells; Semiconductor; Transport properties; DFT; Double perovskites; Renewable energy
• ISSN: 0306-8919; 1572-817X
• DOI: 10.1007/s11082-023-05282-x

This paper presents a thorough first-principles investigation of the physical attributes of the double perovskite (DP) oxide, Sr 2 ScBiO 6 . The calculated lattice constant and the bond lengths adequately reflect the experimental data. In addition, the mBJ exchange potential analysis classified Sr 2 ScBiO 6 as having a p-type semiconducting nature with an indirect bandgap value of 2.765 eV. Moreover, the mechanical properties analysis and the related elastic constants demonstrate the anisotropic nature of the Sr 2 ScBiO 6 with decent mechanical stability. Apart from that, the Sr 2 ScBiO 6 was considered a brittle non-central force solid with dominant covalent bondings. The varying optical parameter evaluations highlighted the potential use of Sr 2 ScBiO 6 in visible-light (VIS) and ultraviolet (UV)-based optoelectronic devices. Furthermore, the semiconducting nature of Sr 2 ScBiO 6 was verified through its thermoelectric response, which revealed that the charge carriers mostly consist of holes. The Sr 2 ScBiO 6 recorded a high figure of merit (ZT) value, confirming that the material would be advantageous in renewable energy and thermoelectric (TE) applications.