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
N1 - Publisher Copyright:
© 2023 Elsevier Inc.
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 -