Study of new double perovskite halides Rb2Ti(Cl/Br)6 for solar cells and thermoelectric applications

Hind Albalawi; Bakhtiar Ul Haq; Ghazanfar Nazir; T. Ghrib; Nessrin A. Kattan; Q. Mahmood; A. I. Aljameel; Manal Morsi; S. Bouzgarrou

doi:10.1016/j.mtcomm.2022.104106

Study of new double perovskite halides Rb₂Ti(Cl/Br)₆ for solar cells and thermoelectric applications

Hind Albalawi
, Bakhtiar Ul Haq
, Ghazanfar Nazir
, T. Ghrib
, Nessrin A. Kattan
, Q. Mahmood
, A. I. Aljameel
, Manal Morsi
, S. Bouzgarrou

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

32 Scopus citations

Abstract

The electronic, optical, and thermoelectric properties of Rb₂TiCl₆ and Rb₂TiBr₆ are analyzed by density functional theory (DFT). The tolerance factor and phonon dispersion are calculated to investigate the structural and dynamic stability of the cubic phase. The indirect (Γ-X) band gaps for Rb₂TiCl₆ and Rb₂TiBr₆ are 2.85 eV and 2.12 eV, respectively. The computed optical properties reveal absorption edge in the near ultraviolet region for Rb₂TiCl₆ and in the visible region for Rb₂TiBr₆. The absorption in visible region for 496–413 nm increasing the importance of Rb₂TiBr₆ for optoelectronics. Thermoelectric properties computed using BoltzTraP code, for the temperature range 200–800 K which depict room temperature figure of merits (ZT) as 0.76 and 0.75 for Rb₂TiCl₆ and Rb₂TiBr₆, respectively. Therefore, the studied materials are suitable for conversion of wasted heat to electricity conversions.

Original language	English
Article number	104106
Journal	Materials Today Communications
Volume	32
DOIs	https://doi.org/10.1016/j.mtcomm.2022.104106
State	Published - Aug 2022
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Density functional theory
Lead Free Double Perovskites
Optical properties
Solar cell
Thermoelectric efficiency

Access to Document

10.1016/j.mtcomm.2022.104106

Cite this

@article{06974a4861bd40ada40287a2e3fedd10,

title = "Study of new double perovskite halides Rb2Ti(Cl/Br)6 for solar cells and thermoelectric applications",

abstract = "The electronic, optical, and thermoelectric properties of Rb2TiCl6 and Rb2TiBr6 are analyzed by density functional theory (DFT). The tolerance factor and phonon dispersion are calculated to investigate the structural and dynamic stability of the cubic phase. The indirect (Γ-X) band gaps for Rb2TiCl6 and Rb2TiBr6 are 2.85 eV and 2.12 eV, respectively. The computed optical properties reveal absorption edge in the near ultraviolet region for Rb2TiCl6 and in the visible region for Rb2TiBr6. The absorption in visible region for 496–413 nm increasing the importance of Rb2TiBr6 for optoelectronics. Thermoelectric properties computed using BoltzTraP code, for the temperature range 200–800 K which depict room temperature figure of merits (ZT) as 0.76 and 0.75 for Rb2TiCl6 and Rb2TiBr6, respectively. Therefore, the studied materials are suitable for conversion of wasted heat to electricity conversions.",

keywords = "Density functional theory, Lead Free Double Perovskites, Optical properties, Solar cell, Thermoelectric efficiency",

author = "Hind Albalawi and Haq, \{Bakhtiar Ul\} and Ghazanfar Nazir and T. Ghrib and Kattan, \{Nessrin A.\} and Q. Mahmood and Aljameel, \{A. I.\} and Manal Morsi and S. Bouzgarrou",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier Ltd",

year = "2022",

month = aug,

doi = "10.1016/j.mtcomm.2022.104106",

language = "English",

volume = "32",

journal = "Materials Today Communications",

issn = "2352-4928",

publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - Study of new double perovskite halides Rb2Ti(Cl/Br)6 for solar cells and thermoelectric applications

AU - Albalawi, Hind

AU - Haq, Bakhtiar Ul

AU - Nazir, Ghazanfar

AU - Ghrib, T.

AU - Kattan, Nessrin A.

AU - Mahmood, Q.

AU - Aljameel, A. I.

AU - Morsi, Manal

AU - Bouzgarrou, S.

PY - 2022/8

Y1 - 2022/8

N2 - The electronic, optical, and thermoelectric properties of Rb2TiCl6 and Rb2TiBr6 are analyzed by density functional theory (DFT). The tolerance factor and phonon dispersion are calculated to investigate the structural and dynamic stability of the cubic phase. The indirect (Γ-X) band gaps for Rb2TiCl6 and Rb2TiBr6 are 2.85 eV and 2.12 eV, respectively. The computed optical properties reveal absorption edge in the near ultraviolet region for Rb2TiCl6 and in the visible region for Rb2TiBr6. The absorption in visible region for 496–413 nm increasing the importance of Rb2TiBr6 for optoelectronics. Thermoelectric properties computed using BoltzTraP code, for the temperature range 200–800 K which depict room temperature figure of merits (ZT) as 0.76 and 0.75 for Rb2TiCl6 and Rb2TiBr6, respectively. Therefore, the studied materials are suitable for conversion of wasted heat to electricity conversions.

AB - The electronic, optical, and thermoelectric properties of Rb2TiCl6 and Rb2TiBr6 are analyzed by density functional theory (DFT). The tolerance factor and phonon dispersion are calculated to investigate the structural and dynamic stability of the cubic phase. The indirect (Γ-X) band gaps for Rb2TiCl6 and Rb2TiBr6 are 2.85 eV and 2.12 eV, respectively. The computed optical properties reveal absorption edge in the near ultraviolet region for Rb2TiCl6 and in the visible region for Rb2TiBr6. The absorption in visible region for 496–413 nm increasing the importance of Rb2TiBr6 for optoelectronics. Thermoelectric properties computed using BoltzTraP code, for the temperature range 200–800 K which depict room temperature figure of merits (ZT) as 0.76 and 0.75 for Rb2TiCl6 and Rb2TiBr6, respectively. Therefore, the studied materials are suitable for conversion of wasted heat to electricity conversions.

KW - Density functional theory

KW - Lead Free Double Perovskites

KW - Optical properties

KW - Solar cell

KW - Thermoelectric efficiency

UR - https://www.scopus.com/pages/publications/85135136455

U2 - 10.1016/j.mtcomm.2022.104106

DO - 10.1016/j.mtcomm.2022.104106

M3 - Article

AN - SCOPUS:85135136455

SN - 2352-4928

VL - 32

JO - Materials Today Communications

JF - Materials Today Communications

M1 - 104106

ER -