First-principles study of structural, elastic, optoelectronic and thermoelectric properties of B-site-ordered quadruple perovskite Ba4Bi3NaO12

被引：33

作者：

Khuili, Mohamed ^{[1
,2
,3
]}

Bounbaa, Malak ^{[3
]}

Fazouan, Nejma ^{[3
]}

Elmakarim, Hassna Abou ^{[4
]}

Sadiki, Yassine ^{[2
]}

Al-Qaisi, Samah ^{[5
]}

Allaoui, Isam ^{[6
]}

Maskar, El Houssaine ^{[7
]}

Chahid, El Hadi ^{[1
]}

Maher, Kenza ^{[8
]}

Abba, El Hassan ^{[2
]}

机构：

[1] CRMEF Beni Mellal, Khenifra, Morocco

[2] Sultan Moulay Slimane Univ Beni Mellal, Super Sch Technol, Khenifra, Morocco

[3] Hassan II Univ Casablanca, Fac Sci & Technol, Lab Nanostruct & Adv Mat, Mech & Thermofluids, Mohammadia, Morocco

[4] Mohammed V Univ Rabat, Fac Sci, Dept Chem, Lab Spect,Mol Modeling Mat Water & Environm,LS3MN2, Rabat, Morocco

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

[6] Mohammed V Univ, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMCS, BP 1014, Rabat, Morocco

[7] Mohammed V Univ Rabat, Fac Sci, Energy Res Ctr, Nanomat & Nanotechnol Unit ENS Rabat, BP 1014, Rabat, Morocco

[8] Hamad Bin Khalifa Univ HBKU, Qatar Fdn QF, Qatar Environm & Energy Res Inst QEERI, Doha, Qatar

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2023年 / 322卷

关键词：

Quadruple perovskite; DFT; Mechanical stability; Thermoelectric; Solar cell; ELECTRONIC-STRUCTURE; TEMPERATURE; FIGURE; MERIT;

D O I：

10.1016/j.jssc.2023.123955

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In this study, we have investigated the properties of a new quadruple type perovskite, Ba4Bi3NaO12, with a 3:1 ratio on the B site using density functional theory and its approximations GGA and LDA. Our theoretical calcu-lations have demonstrated that the material is both ductile and mechanically stable. The electronic, optical, and thermoelectric properties were calculated by introducing the TB-mBJ potential and have showed that this perovskite is a semiconductor with a direct energy gap of 1.98 eV, high absorption, and low reflectivity. Furthermore, this structure has the potential to be a good thermoelectric material due to its high figure of merit (ZT) and similar properties in both n-and p-doping regions around the Fermi level. This makes it a suitable promoter material for thermoelectric and optoelectronic applications, particularly in solar cell technology.

引用

页数：9

共 34 条

[11] Elastic and Mechanical Properties of Cubic Diamond under Pressure
Guler, E.
Guler, M.
[J]. CHINESE JOURNAL OF PHYSICS, 2015, 53 (02)
[12] Structural and electronic properties of matlockite MFX (M=Sr, Ba, Pb; X=Cl, Br, I) compounds
Hassan, FE
Akbarzadeh, H
Hashemifar, SJ
Mokhtari, A
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2004, 65 (11) : 1871 - 1878
[13] Hydrothermal synthesis and crystal structure of a novel double-perovskite-type bismuth oxide with 3: 1 ordering at the B-site
Hossain, Khandaker Monower
Saiduzzaman, Md
Kumada, Nobuhiro
Takei, Takahiro
Yamane, Hisanori
[J]. NEW JOURNAL OF CHEMISTRY, 2022, 46 (08) : 3595 - 3601
[14] Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA plus U functional: For optoelectronic devices
Hussain, Muhammad Iqbal
Khalil, R. M. Arif
Hussain, Fayyaz
Rana, Anwar Manzoor
Imran, Muhammad
[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2020, 99
[15] Debye temperature of cubic crystals
Jasiukiewicz, C
Karpus, V
[J]. SOLID STATE COMMUNICATIONS, 2003, 128 (05) : 167 - 169
[16] New isostructural halide double perovskites Cs2GeNiX6 (X = Cl, Br) for semiconductor spintronics and thermoelectric advancements
Khandy, Saveer Ahmad
Gupta, Dinesh C.
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 2021, 300
[17] (Li,F) co-doped ZnO: Optoelectronic devices applications
Khuili, M.
Fazouan, N.
Makarim, H. Abou El
Atmani, E. H.
Abbassi, A.
Rai, D. P.
[J]. SUPERLATTICES AND MICROSTRUCTURES, 2020, 145 (145)
[18] Ambient pressure synthesis and properties of LaCu3Fe2TiSbO12: New A-site ordered ferrimagnetic quadruple perovskite
Kumar, Lalit
Datta, Joydeep
Sen, Sujan
Ray, Partha Pratim
Mandal, Tapas Kumar
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 2021, 302
[19] Theoretical investigation of phonon modes related to first Brillouin zone centre and properties of double perovskites Ba2MWO6 (M=Mg, Zn, Cd)
Kushwaha, A. K.
Haddou, A.
Mishra, S. P.
Chauhan, Shivali
Khenata, R.
Ahmed, R.
Bin Omran, S.
Bouhemadou, A.
[J]. COMPUTATIONAL CONDENSED MATTER, 2023, 34
[20] BoltzTraP. A code for calculating band-structure dependent quantities
Madsen, Georg K. H.
Singh, David J.
[J]. COMPUTER PHYSICS COMMUNICATIONS, 2006, 175 (01) : 67 - 71

← 1 2 3 4 →