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

Mohamed Khuili; Malak Bounbaa; Nejma Fazouan; Hassna Abou Elmakarim; Yassine Sadiki; Samah Al-Qaisi; Isam Allaoui; El houssaine Maskar; El Hadi Chahid; Kenza Maher; El Hassan Abba

doi:10.1016/j.jssc.2023.123955

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

Mohamed Khuili^*
, Malak Bounbaa
, Nejma Fazouan
, Hassna Abou Elmakarim
, Yassine Sadiki
, Samah Al-Qaisi
, Isam Allaoui
, El houssaine Maskar
, El Hadi Chahid
, Kenza Maher
, El Hassan Abba

^*Corresponding author for this work

QEERI - Energy Center

CRMEF of Beni Mellal-Khenifra
University Sultan Moulay Slimane
University of Hassan II Casablanca
Mohammed V University in Rabat
Palestinian Ministry of Education and Higher Education

Research output: Contribution to journal › Article › peer-review

36 Citations (Scopus)

Abstract

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 calculations 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.

Original language	English
Article number	123955
Journal	Journal of Solid State Chemistry
Volume	322
DOIs	https://doi.org/10.1016/j.jssc.2023.123955
Publication status	Published - Jun 2023

Keywords

BaBiNaO
DFT
Mechanical stability
Quadruple perovskite
Solar cell
Thermoelectric

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10.1016/j.jssc.2023.123955

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Khuili, M., Bounbaa, M., Fazouan, N., Abou Elmakarim, H., Sadiki, Y., Al-Qaisi, S., Allaoui, I., Maskar, E. H., Chahid, E. H., Maher, K., & Abba, E. H. (2023). First-principles study of structural, elastic, optoelectronic and thermoelectric properties of B-site-ordered quadruple perovskite Ba₄Bi₃NaO₁₂. Journal of Solid State Chemistry, 322, Article 123955. https://doi.org/10.1016/j.jssc.2023.123955

@article{ac37f4493f694b26a83ab02c2ae09c4a,

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

abstract = "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 calculations 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.",

keywords = "BaBiNaO, DFT, Mechanical stability, Quadruple perovskite, Solar cell, Thermoelectric",

author = "Mohamed Khuili and Malak Bounbaa and Nejma Fazouan and \{Abou Elmakarim\}, Hassna and Yassine Sadiki and Samah Al-Qaisi and Isam Allaoui and Maskar, \{El houssaine\} and Chahid, \{El Hadi\} and Kenza Maher and Abba, \{El Hassan\}",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier Inc.",

year = "2023",

month = jun,

doi = "10.1016/j.jssc.2023.123955",

language = "English",

volume = "322",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

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Khuili, M, Bounbaa, M, Fazouan, N, Abou Elmakarim, H, Sadiki, Y, Al-Qaisi, S, Allaoui, I, Maskar, EH, Chahid, EH, Maher, K & Abba, EH 2023, 'First-principles study of structural, elastic, optoelectronic and thermoelectric properties of B-site-ordered quadruple perovskite Ba₄Bi₃NaO₁₂', Journal of Solid State Chemistry, vol. 322, 123955. https://doi.org/10.1016/j.jssc.2023.123955

TY - JOUR

T1 - First-principles study of structural, elastic, optoelectronic and thermoelectric properties of B-site-ordered quadruple perovskite Ba4Bi3NaO12

AU - Khuili, Mohamed

AU - Bounbaa, Malak

AU - Fazouan, Nejma

AU - Abou Elmakarim, Hassna

AU - Sadiki, Yassine

AU - Al-Qaisi, Samah

AU - Allaoui, Isam

AU - Maskar, El houssaine

AU - Chahid, El Hadi

AU - Maher, Kenza

AU - Abba, El Hassan

PY - 2023/6

Y1 - 2023/6

N2 - 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 calculations 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.

AB - 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 calculations 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.

KW - BaBiNaO

KW - DFT

KW - Mechanical stability

KW - Quadruple perovskite

KW - Solar cell

KW - Thermoelectric

UR - https://www.scopus.com/pages/publications/85149742914

U2 - 10.1016/j.jssc.2023.123955

DO - 10.1016/j.jssc.2023.123955

M3 - Article

AN - SCOPUS:85149742914

SN - 0022-4596

VL - 322

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

M1 - 123955

ER -

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

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