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

被引：55

作者：

Al-Qaisi, Samah ^{[1
]}

Rached, Habib ^{[2
,3
]}

Ali, Malak Azmat ^{[4
]}

Abbas, Zeesham ^{[5
]}

Alrebdi, Tahani A. ^{[6
]}

Hussein, Khaild I. ^{[7
]}

Khuili, Mohamed ^{[8
,9
]}

Rahman, Nasir ^{[10
]}

Verma, Ajay Singh ^{[11
]}

Ezzeldien, Mohammed ^{[12
,13
]}

Morsi, Manal ^{[14
,15
]}

机构：

[1] Palestinian Minist Educ & Higher Educ, Nablus, Palestine

[2] Hassiba Benbouali Univ Chlef, Fac Exact Sci & Informat, Dept Phys, Ould Fares, Chlef, Algeria

[3] Djillali Liabes Univ Sidi Bel Abbes, Fac Exact Sci, Dept Mat & sustainable Dev, Magnet Mat Lab, Djillali Liabes, Algeria

[4] Govt Post Grad Jahanzeb Coll Saidu Sharif, Dept Phys, Swat 19130, Khyber Pakhtunk, Pakistan

[5] Sejong Univ, Dept Nanotechnol & Adv Mat Engn, Seoul, South Korea

[6] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Phys, Riyadh, Saudi Arabia

[7] King Khalid Univ, Coll Appl Med Sci, Dept Radiol Sci, Abha 61421, Saudi Arabia

[8] CRMEF Beni Mellal Khenifra, Beni Mellal, Morocco

[9] Univ Sultan Moulay Slimane, Super Sch Technol EST Khenifra, PB 170, Khenifra 54000, Morocco

[10] Univ Lakki Marwat, Dept Phys, Lakki Marwat 28420, Khyber Pukhtunk, Pakistan

[11] Uttaranchal Univ, Sch Appl & Life Sci, Div Res & Innovat, Dehra Dun 248007, India

[12] Jouf Univ, Coll Sci, Phys Dept, POB 2014, Al Jouf, Sakaka, Saudi Arabia

[13] South Valley Univ, Fac Sci, Dept Phys, Met & Mat Sci Tests MMST Lab, Qena, Egypt

[14] Prince Sattam Bin Abdulaziz Univ, Coll Arts & Sci, Dept Phys, Wadi Addawasir, Saudi Arabia

[15] Ain Shams Univ, Girl Coll Art Sci & Educ, Dept Phys, Cairo, Egypt

来源：

OPTICAL AND QUANTUM ELECTRONICS | 2023年 / 55卷 / 11期

关键词：

Double perovskites; Transport properties; Solar cells; DFT; Renewable energy; Semiconductor; GENERALIZED GRADIENT APPROXIMATION; THERMOELECTRIC PROPERTIES; ELECTRONIC-STRUCTURE; DOUBLE PEROVSKITES; THERMODYNAMIC PROPERTIES; ELASTIC PROPERTIES; TRANSPORT-PROPERTIES; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURE; BAND-STRUCTURE;

D O I：

10.1007/s11082-023-05282-x

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

This paper presents a thorough first-principles investigation of the physical attributes of the double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond lengths adequately reflect the experimental data. In addition, the mBJ exchange potential analysis classified Sr2ScBiO6 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 Sr2ScBiO6 with decent mechanical stability. Apart from that, the Sr2ScBiO6 was considered a brittle non-central force solid with dominant covalent bondings. The varying optical parameter evaluations highlighted the potential use of Sr2ScBiO6 in visible-light (VIS) and ultraviolet (UV)-based optoelectronic devices. Furthermore, the semiconducting nature of Sr2ScBiO6 was verified through its thermoelectric response, which revealed that the charge carriers mostly consist of holes. The Sr2ScBiO6 recorded a high figure of merit (ZT) value, confirming that the material would be advantageous in renewable energy and thermoelectric (TE) applications.

引用

页数：19

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