TY - JOUR
T1 - Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applications
AU - Kibbou, Moussa
AU - Haman, Zakaryae
AU - Khossossi, Nabil
AU - Singh, Deobrat
AU - Essaoudi, Ismail
AU - Ainane, Abdelmajid
AU - Ahuja, Rajeev
PY - 2022
Y1 - 2022
N2 - Halide-based double perovskites have recently been promoted as high-performing semiconductors for photovoltaic and thermoelectricity applications owing to their outstanding efficiency, non-toxicity and ecological stability. In the framework of this research, we have systematically investigated the structural, mechanical, electronic, optical, and thermoelectric properties of Rb2InSb(Cl,Br)6 double halide perovskites. Based on Born stability and tolerance factor criteria, we have found that Rb2InSb(Cl,Br)6 are mechanically and structurally stable. Furthermore, we have performed a comprehensive evaluation of the electronic, optoelectronic, and thermoelectric characteristics. From the electronic band structure results, Rb2InSbCl6 and Rb2InSbBr6 exhibit direct semiconducting band gaps of 1.41 eV and 0.53 eV, respectively. The optical parameters of Rb2InSb(Cl,Br)6 reveal that our active structures have a higher dielectric constant, with maximum absorption in the visible range reaching over 5.68 × 105 cm−1 and high optical conductivity (2.19 fs−1 for Rb2InSbCl6 and 2.14 fs−1 for Rb2InSbCl6). Moreover, the maximum limited spectroscopic efficiency reaches an impressive value of approximately 28.0% for Rb2InSbBr6 and 33.7% for Rb2InSbCl6. The thermoelectric properties were accurately calculated using the BoltzTraP simulation package. The obtained results reveal a significant electrical conductivity, a strong Seebeck coefficient (S ≈ 2756 μVK−1 at 300 K), and an average figure of merit close to one for both structures (ZT ≈ 1). Our findings suggest the versatility of these materials and could be used for a wide range of applications, including commercial solar cells and thermoelectricity.
AB - Halide-based double perovskites have recently been promoted as high-performing semiconductors for photovoltaic and thermoelectricity applications owing to their outstanding efficiency, non-toxicity and ecological stability. In the framework of this research, we have systematically investigated the structural, mechanical, electronic, optical, and thermoelectric properties of Rb2InSb(Cl,Br)6 double halide perovskites. Based on Born stability and tolerance factor criteria, we have found that Rb2InSb(Cl,Br)6 are mechanically and structurally stable. Furthermore, we have performed a comprehensive evaluation of the electronic, optoelectronic, and thermoelectric characteristics. From the electronic band structure results, Rb2InSbCl6 and Rb2InSbBr6 exhibit direct semiconducting band gaps of 1.41 eV and 0.53 eV, respectively. The optical parameters of Rb2InSb(Cl,Br)6 reveal that our active structures have a higher dielectric constant, with maximum absorption in the visible range reaching over 5.68 × 105 cm−1 and high optical conductivity (2.19 fs−1 for Rb2InSbCl6 and 2.14 fs−1 for Rb2InSbCl6). Moreover, the maximum limited spectroscopic efficiency reaches an impressive value of approximately 28.0% for Rb2InSbBr6 and 33.7% for Rb2InSbCl6. The thermoelectric properties were accurately calculated using the BoltzTraP simulation package. The obtained results reveal a significant electrical conductivity, a strong Seebeck coefficient (S ≈ 2756 μVK−1 at 300 K), and an average figure of merit close to one for both structures (ZT ≈ 1). Our findings suggest the versatility of these materials and could be used for a wide range of applications, including commercial solar cells and thermoelectricity.
KW - Electronic properties
KW - Lead-free double perovskites
KW - Optical properties
KW - Thermoelectric properties
UR - http://www.scopus.com/inward/record.url?scp=85131461980&partnerID=8YFLogxK
U2 - 10.1016/j.jssc.2022.123262
DO - 10.1016/j.jssc.2022.123262
M3 - Article
AN - SCOPUS:85131461980
SN - 0022-4596
VL - 312
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
M1 - 123262
ER -