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

[1] First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)
Al-Qaisi, Samah
Rai, D. P.
Ul Haq, Bakhtiar
Ahmed, R.
Vu, Tuan V.
Khuili, M.
Tahir, Sohail Afzal
Alhashim, Hala H.
[J]. MATERIALS CHEMISTRY AND PHYSICS, 2021, 258
[2] Mechanical properties of cubic zinc carboxylate IRMOF-1 metal-organic framework crystals
Bahr, D. F.
Reid, J. A.
Mook, W. M.
Bauer, C. A.
Stumpf, R.
Skulan, A. J.
Moody, N. R.
Simmons, B. A.
Shindel, M. M.
Allendorf, M. D.
[J]. PHYSICAL REVIEW B, 2007, 76 (18):
[3] Nd doping as a promising method to improve transport properties of SrFe(Mo)O3-δ materials for symmetrical fuel cells and hydrogen production membranes
Bamburov, A. D.
Politov, B., V
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 2021, 296
[4] A half-metallic A- and B-site-ordered quadruple perovskite oxide CaCu3Fe2Re2O12 with large magnetization and a high transition temperature
Chen, Wei-tin
Mizumaki, Masaichiro
Seki, Hayato
Senn, Mark S.
Saito, Takashi
Kan, Daisuke
Attfield, J. Paul
Shimakawa, Yuichi
[J]. NATURE COMMUNICATIONS, 2014, 5
[5] Cheng Li, 2022, CHEM PHYS LETT, V795
[6] Optical properties of silicon doped ZnO
Chowdhury, R.
Adhikari, S.
Rees, P.
[J]. PHYSICA B-CONDENSED MATTER, 2010, 405 (23) : 4763 - 4767
[7] Temperature and pressure dependent electronic, mechanical and thermal properties of f-electron based ferromagnetic barium neptunate
Dar, Sajad Ahmad
Khandy, Shakeel Ahmad
Islam, Ishtihadah
Gupta, Dinesh C.
Sakalle, Umesh Kumar
Srivastava, Vipul
Parrey, Khursheed
[J]. CHINESE JOURNAL OF PHYSICS, 2017, 55 (05) : 1769 - 1779
[8] APPLICATIONS OF ENGEL AND VOSKO GENERALIZED GRADIENT APPROXIMATION IN SOLIDS
DUFEK, P
BLAHA, P
SCHWARZ, K
[J]. PHYSICAL REVIEW B, 1994, 50 (11): : 7279 - 7283
[9] Fox M., 2011, OPTICAL PROPERTIES S, Vsecond, P72
[10] Linear optical properties in the projector-augmented wave methodology -: art. no. 045112
Gajdos, M
Hummer, K
Kresse, G
Furthmüller, J
Bechstedt, F
[J]. PHYSICAL REVIEW B, 2006, 73 (04)

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