Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase

Two-dimensional (2D) hybrid metal–organic perovskites have been widely studied due to their good stability and unique optoelectronic properties. By incorporating different ligands on opposite sides of the inorganic octahedron plane, we construct a novel 2D Janus perovskite (2D-JP) exhibiting structu...

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Autores principales:	Guangren Na, Yawen Li, Bangyu Xing, Yilin Zhang, Xin He, Wissam A. Saidi, Lijun Zhang
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Biotechnology TP248.13-248.65 Physics QC1-999
Acceso en línea:	https://doaj.org/article/28387d624c4b43aa8311a21a3f917148
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spelling	oai:doaj.org-article:28387d624c4b43aa8311a21a3f9171482021-12-01T18:51:23ZStability and electronic properties of two-dimensional metal–organic perovskites in Janus phase2166-532X10.1063/5.0067656https://doaj.org/article/28387d624c4b43aa8311a21a3f9171482021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0067656https://doaj.org/toc/2166-532XTwo-dimensional (2D) hybrid metal–organic perovskites have been widely studied due to their good stability and unique optoelectronic properties. By incorporating different ligands on opposite sides of the inorganic octahedron plane, we construct a novel 2D Janus perovskite (2D-JP) exhibiting structural out-of-plane symmetry-breaking. Our first-principles calculations show that the proposed 2D-JPs have thermodynamic stability comparable to that of the corresponding non-Janus perovskites. By modifying the passivating ligands or the thickness of the perovskite phase, we show that the band gaps and the carriers’ effective masses of the 2D-JPs can be modulated up to 0.29 eV and 0.27me, respectively, compared to the non-Janus materials. Furthermore, the structural out-of-plane asymmetry of 2D-JPs leads to the asymmetrical distribution of electrostatic potential and band edge charge density, which facilitates the separation of electrons and holes. Furthermore, we explored the stability and the electronic structures of Ruddlesden–Popper layered Janus perovskites with two different stacking methods. Our results provide a new approach to regulate the electronic properties by constructing 2D-JPs for practical applications in electronic and optoelectronic devices.Guangren NaYawen LiBangyu XingYilin ZhangXin HeWissam A. SaidiLijun ZhangAIP Publishing LLCarticleBiotechnologyTP248.13-248.65PhysicsQC1-999ENAPL Materials, Vol 9, Iss 11, Pp 111105-111105-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Biotechnology TP248.13-248.65 Physics QC1-999
spellingShingle	Biotechnology TP248.13-248.65 Physics QC1-999 Guangren Na Yawen Li Bangyu Xing Yilin Zhang Xin He Wissam A. Saidi Lijun Zhang Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase
description	Two-dimensional (2D) hybrid metal–organic perovskites have been widely studied due to their good stability and unique optoelectronic properties. By incorporating different ligands on opposite sides of the inorganic octahedron plane, we construct a novel 2D Janus perovskite (2D-JP) exhibiting structural out-of-plane symmetry-breaking. Our first-principles calculations show that the proposed 2D-JPs have thermodynamic stability comparable to that of the corresponding non-Janus perovskites. By modifying the passivating ligands or the thickness of the perovskite phase, we show that the band gaps and the carriers’ effective masses of the 2D-JPs can be modulated up to 0.29 eV and 0.27me, respectively, compared to the non-Janus materials. Furthermore, the structural out-of-plane asymmetry of 2D-JPs leads to the asymmetrical distribution of electrostatic potential and band edge charge density, which facilitates the separation of electrons and holes. Furthermore, we explored the stability and the electronic structures of Ruddlesden–Popper layered Janus perovskites with two different stacking methods. Our results provide a new approach to regulate the electronic properties by constructing 2D-JPs for practical applications in electronic and optoelectronic devices.
format	article
author	Guangren Na Yawen Li Bangyu Xing Yilin Zhang Xin He Wissam A. Saidi Lijun Zhang
author_facet	Guangren Na Yawen Li Bangyu Xing Yilin Zhang Xin He Wissam A. Saidi Lijun Zhang
author_sort	Guangren Na
title	Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase
title_short	Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase
title_full	Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase
title_fullStr	Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase
title_full_unstemmed	Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase
title_sort	stability and electronic properties of two-dimensional metal–organic perovskites in janus phase
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/28387d624c4b43aa8311a21a3f917148
work_keys_str_mv	AT guangrenna stabilityandelectronicpropertiesoftwodimensionalmetalorganicperovskitesinjanusphase AT yawenli stabilityandelectronicpropertiesoftwodimensionalmetalorganicperovskitesinjanusphase AT bangyuxing stabilityandelectronicpropertiesoftwodimensionalmetalorganicperovskitesinjanusphase AT yilinzhang stabilityandelectronicpropertiesoftwodimensionalmetalorganicperovskitesinjanusphase AT xinhe stabilityandelectronicpropertiesoftwodimensionalmetalorganicperovskitesinjanusphase AT wissamasaidi stabilityandelectronicpropertiesoftwodimensionalmetalorganicperovskitesinjanusphase AT lijunzhang stabilityandelectronicpropertiesoftwodimensionalmetalorganicperovskitesinjanusphase
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Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase

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