Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition

Organometallic and inorganic halide cubic perovskites with their bandgap tunability are favorable materials for various potential optoelectronic applications, but unfortunately suffer from notorious phase transition when temperature changes. While earlier studies involving the modification of monova...

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Published in:New Journal of Chemistry
Main Author: Chang Y.H.R.; Yeoh K.H.; Lim T.L.; Lim K.-G.; Tuh M.H.
Format: Article
Language:English
Published: Royal Society of Chemistry 2022
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123953795&doi=10.1039%2fd1nj04984d&partnerID=40&md5=dc6e3f2c58944b1d26694fd1c5dd6ba3
id 2-s2.0-85123953795
spelling 2-s2.0-85123953795
Chang Y.H.R.; Yeoh K.H.; Lim T.L.; Lim K.-G.; Tuh M.H.
Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
2022
New Journal of Chemistry
46
3
10.1039/d1nj04984d
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123953795&doi=10.1039%2fd1nj04984d&partnerID=40&md5=dc6e3f2c58944b1d26694fd1c5dd6ba3
Organometallic and inorganic halide cubic perovskites with their bandgap tunability are favorable materials for various potential optoelectronic applications, but unfortunately suffer from notorious phase transition when temperature changes. While earlier studies involving the modification of monovalent cation sites and small molecule adsorption on perovskite surface showed thermal stability improvement, further investigation is still needed to improve their overall optical functionality. In this context, the formation of a heterostructure between two different materials is an effective route for promoting stability and modulating optical energy gap. Here, Ag4Se2-XPbI3 (X = MA, FA and Cs) stackings have been proposed, constructed and theoretically studied using the Grimme correction scheme, with negative interfacial binding energy varying between -0.109 and -0.410 eV Å-2. Important stability aspects, such as thermodynamical, mechanical and thermal, were determined and confirmed, attributing to the enhanced covalency introduced by additional Ag-d and Se-p orbitals, hitherto unrevealed in constituent phases. Apart from exhibiting superior ductility and improved carrier mobility up to 103 cm2 V-1 s-1, their HSE06 level computed bandgaps of 1.29, 1.79 and 0.70 eV are lower than those measured for constituent phases, resulting in power conversion efficiency exceeding 27.5% at an attainable thickness of 0.5 μm, high static refractive index n(0) exceeding 1.8 and steeper optical absorption, where α(ω) = ∼105 cm-1 is found spanning the infrared-visible region. Findings obtained show that Ag4Se2 deposition can complement existing material design strategies for advancing the stability of these fascinating yet problematic compounds. © 2022 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.
Royal Society of Chemistry
11440546
English
Article

author Chang Y.H.R.; Yeoh K.H.; Lim T.L.; Lim K.-G.; Tuh M.H.
spellingShingle Chang Y.H.R.; Yeoh K.H.; Lim T.L.; Lim K.-G.; Tuh M.H.
Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
author_facet Chang Y.H.R.; Yeoh K.H.; Lim T.L.; Lim K.-G.; Tuh M.H.
author_sort Chang Y.H.R.; Yeoh K.H.; Lim T.L.; Lim K.-G.; Tuh M.H.
title Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
title_short Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
title_full Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
title_fullStr Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
title_full_unstemmed Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
title_sort Stabilizing XPbI3(X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2deposition
publishDate 2022
container_title New Journal of Chemistry
container_volume 46
container_issue 3
doi_str_mv 10.1039/d1nj04984d
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123953795&doi=10.1039%2fd1nj04984d&partnerID=40&md5=dc6e3f2c58944b1d26694fd1c5dd6ba3
description Organometallic and inorganic halide cubic perovskites with their bandgap tunability are favorable materials for various potential optoelectronic applications, but unfortunately suffer from notorious phase transition when temperature changes. While earlier studies involving the modification of monovalent cation sites and small molecule adsorption on perovskite surface showed thermal stability improvement, further investigation is still needed to improve their overall optical functionality. In this context, the formation of a heterostructure between two different materials is an effective route for promoting stability and modulating optical energy gap. Here, Ag4Se2-XPbI3 (X = MA, FA and Cs) stackings have been proposed, constructed and theoretically studied using the Grimme correction scheme, with negative interfacial binding energy varying between -0.109 and -0.410 eV Å-2. Important stability aspects, such as thermodynamical, mechanical and thermal, were determined and confirmed, attributing to the enhanced covalency introduced by additional Ag-d and Se-p orbitals, hitherto unrevealed in constituent phases. Apart from exhibiting superior ductility and improved carrier mobility up to 103 cm2 V-1 s-1, their HSE06 level computed bandgaps of 1.29, 1.79 and 0.70 eV are lower than those measured for constituent phases, resulting in power conversion efficiency exceeding 27.5% at an attainable thickness of 0.5 μm, high static refractive index n(0) exceeding 1.8 and steeper optical absorption, where α(ω) = ∼105 cm-1 is found spanning the infrared-visible region. Findings obtained show that Ag4Se2 deposition can complement existing material design strategies for advancing the stability of these fascinating yet problematic compounds. © 2022 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.
publisher Royal Society of Chemistry
issn 11440546
language English
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