First principle study of optoelectronic and thermoelectric properties of (Cs/Rb) AuI3 for clean energy

Zain Ul Abdin; Irfan Qasim; Muhammad Rashid; Abeer Mera; Baktiar Ul Haq; Q. Mahmood

doi:10.1016/j.mssp.2022.106759

First principle study of optoelectronic and thermoelectric properties of (Cs/Rb) AuI₃ for clean energy

Zain Ul Abdin
, Irfan Qasim
, Muhammad Rashid
, Abeer Mera
, Baktiar Ul Haq
, Q. Mahmood

Physics

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

13 Scopus citations

Abstract

The perovskite halides are emerging materials for optoelectronic and clean energy applications. Therefore, we explored the electronics, optical, and transport properties of RbAuI₃ and CsAuI₃ by density functional theory based on the Wien2k code. The band gaps 0.93 and 0.84 eV for RbAuI₃ and CsAuI₃, respectively are computed by modified Becke and Johnson potential. The minimum reflection and maximum absorption of light in the infrared to the visible region increase their importance of remote sensing and surgical equipment. The transport properties are comprehensively studied in terms of electrical conductivity, thermal conductivity, and Seebeck coefficient by BoltzTraP code. Thermoelectric efficiency is calculated by the figure of merit (ZT) that is higher for RbAuI₃ than CsAuI₃.

Original language	English
Article number	106759
Journal	Materials Science in Semiconductor Processing
Volume	147
DOIs	https://doi.org/10.1016/j.mssp.2022.106759
State	Published - 15 Aug 2022

UN SDGs

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

SDG 7 Affordable and Clean Energy

Keywords

Density functional theory
Infrared light sensors
Narrow bandgap
Perovskite halides
Thermoelectric properties

Access to Document

10.1016/j.mssp.2022.106759

Cite this

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title = "First principle study of optoelectronic and thermoelectric properties of (Cs/Rb) AuI3 for clean energy",

abstract = "The perovskite halides are emerging materials for optoelectronic and clean energy applications. Therefore, we explored the electronics, optical, and transport properties of RbAuI3 and CsAuI3 by density functional theory based on the Wien2k code. The band gaps 0.93 and 0.84 eV for RbAuI3 and CsAuI3, respectively are computed by modified Becke and Johnson potential. The minimum reflection and maximum absorption of light in the infrared to the visible region increase their importance of remote sensing and surgical equipment. The transport properties are comprehensively studied in terms of electrical conductivity, thermal conductivity, and Seebeck coefficient by BoltzTraP code. Thermoelectric efficiency is calculated by the figure of merit (ZT) that is higher for RbAuI3 than CsAuI3.",

keywords = "Density functional theory, Infrared light sensors, Narrow bandgap, Perovskite halides, Thermoelectric properties",

author = "Abdin, \{Zain Ul\} and Irfan Qasim and Muhammad Rashid and Abeer Mera and Haq, \{Baktiar Ul\} and Q. Mahmood",

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doi = "10.1016/j.mssp.2022.106759",

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T1 - First principle study of optoelectronic and thermoelectric properties of (Cs/Rb) AuI3 for clean energy

AU - Abdin, Zain Ul

AU - Qasim, Irfan

AU - Rashid, Muhammad

AU - Mera, Abeer

AU - Haq, Baktiar Ul

AU - Mahmood, Q.

PY - 2022/8/15

Y1 - 2022/8/15

N2 - The perovskite halides are emerging materials for optoelectronic and clean energy applications. Therefore, we explored the electronics, optical, and transport properties of RbAuI3 and CsAuI3 by density functional theory based on the Wien2k code. The band gaps 0.93 and 0.84 eV for RbAuI3 and CsAuI3, respectively are computed by modified Becke and Johnson potential. The minimum reflection and maximum absorption of light in the infrared to the visible region increase their importance of remote sensing and surgical equipment. The transport properties are comprehensively studied in terms of electrical conductivity, thermal conductivity, and Seebeck coefficient by BoltzTraP code. Thermoelectric efficiency is calculated by the figure of merit (ZT) that is higher for RbAuI3 than CsAuI3.

AB - The perovskite halides are emerging materials for optoelectronic and clean energy applications. Therefore, we explored the electronics, optical, and transport properties of RbAuI3 and CsAuI3 by density functional theory based on the Wien2k code. The band gaps 0.93 and 0.84 eV for RbAuI3 and CsAuI3, respectively are computed by modified Becke and Johnson potential. The minimum reflection and maximum absorption of light in the infrared to the visible region increase their importance of remote sensing and surgical equipment. The transport properties are comprehensively studied in terms of electrical conductivity, thermal conductivity, and Seebeck coefficient by BoltzTraP code. Thermoelectric efficiency is calculated by the figure of merit (ZT) that is higher for RbAuI3 than CsAuI3.

KW - Density functional theory

KW - Infrared light sensors

KW - Narrow bandgap

KW - Perovskite halides

KW - Thermoelectric properties

UR - https://www.scopus.com/pages/publications/85129684990

U2 - 10.1016/j.mssp.2022.106759

DO - 10.1016/j.mssp.2022.106759

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