Exploring inorganic and nontoxic double perovskites Cs2AgInBr6(1−x)Cl6x from material selection to device design in material genome approach

Liang, Yunting

doi:10.1016/j.jallcom.2020.158575

Article (Scientific journals)

Exploring inorganic and nontoxic double perovskites Cs2AgInBr6(1−x)Cl6x from material selection to device design in material genome approach

Liang, Yunting

2021 • In Journal of Alloys and Compounds, 862, p. 158575

Peer Reviewed verified by ORBi

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https://hdl.handle.net/2268/289415

DOI
10.1016/j.jallcom.2020.158575

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Keywords :

Double perovskite; Inorganic/nontoxic; Material genome approach; Photovoltaic; Double perovskites; Environmentally friendly alternatives; Halide perovskites; Heterojunction devices; Lattice mismatching; Partial substitution; Systematic modeling; Thin film photovoltaics; Mechanics of Materials; Mechanical Engineering; Metals and Alloys; Materials Chemistry

Abstract :

[en] Halide double perovskites have recently been proposed as potential environmentally friendly alternatives to organic group and lead-based hybrid halide perovskites. In particular, Cs2BiAgX6 (X = Cl, Br) have been synthesized and found to exhibit tunable band gaps in the visible range. However, the band gaps of these compounds are indirect, not ideal for applications in thin film photovoltaics. Here in this work we have carried out systematic modeling, using a materials genome approach in the framework of the density functional theory (DFT), to formulate a new system of solar absorption layer based on Cs2InAgX6 and its heterojunction device. Through Cl partial substitution on Br in Cs2InAgBr6 to optimize its thermodynamic stability after the calculation of ATAT proportion searching and Gibbs free energy, we have identified a series of stable cubic-structured phases, with the general formula of Cs2AgInBr6(1−x)Cl6x (0 ≤x ≤ 1). The optimized Cs2InAgBr5Cl compound is a marvelous solar absorption layer to enable harvesting the solar energy, with direct 1.92 eV bandgap and high solar absorption ability, consistent with Cs2InAgBr6 at standard room temperature (298 K). Assembling with anatase as n type TCO and Cs6Ag4In4Br18Cl4 as p type TCO fabricated by introducing Cs-Br defect, the heterojunction is integrated into perovskite solar cells (PSCs) based on the standard n-i-p structure (TiO2-Vo/Cs2InAgBr5Cl/Cs6Ag4In4Br18Cl4), the lattice mismatching and band alignment are evaluated for this well-designed device.

Disciplines :

Physics

Author, co-author :

Liang, Yunting ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux ; State Centre for International Cooperation on Designer Low-carbon & Environmental Materials, Zhengzhou University, Zhengzhou, China

Language :

English

Title :

Exploring inorganic and nontoxic double perovskites Cs2AgInBr6(1−x)Cl6x from material selection to device design in material genome approach

Publication date :

2021

Journal title :

Journal of Alloys and Compounds

ISSN :

0925-8388

eISSN :

1873-4669

Publisher :

Elsevier Ltd

Volume :

862

Pages :

158575

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 04 April 2022

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