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Optical and Quantum Electronics
Erschienen in: Optical and Quantum Electronics 5/2024

01.05.2024

Structural and optoelectronic properties of 2D halide perovskites Cs2MBr4 (M = Zn, Cd, Hg): a first principle study

verfasst von: Gul Nawab, Ata Ur Rahman, Izaz Ul Haq, Akbar Ali, Atef Abdelkader, Abd Haj Ismail, Muneerah Alomar, Imad Khan

Erschienen in: Optical and Quantum Electronics | Ausgabe 5/2024

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Abstract

Electronic band structures, density of states, optical parameters, and structure properties of 2D layered halide perovskites Cs2MBr4 (M = Zn, Cd, Hg) are investigated using density functional theory (DFT). The structure optimization/relaxation was executed by generalized gradient approximation (GGA) and to handle band gap dependent properties (optical and electronic) modified Becke Johnson (GGA-mBJ) exchange potential was operated. In the structure composition of Cs2MBr4, the metal cations (M = Zn, Cd, Hg) build an isolated tetrahedra with bromine atoms i.e. [MBr4]2−. Eleven Cs atoms confine the tetrahedra and each Cs is surrounded by six tetrahedra, making an octahedral geometry [MBr4]62−. The calculated tolerance factors are greater than unity, confirming their orthorhombic crystal symmetry because perovskites having τ > 1 and large A-site cation destroy the 3D crystal structure. The bonds between octahedral layers are open and A-site (large-sized) cations connect two adjacent octahedra through intermolecular forces to form 2D- perovskite. The understudied 2D layered halide perovskites possess direct band gap nature and their band gap lies between 2.5–3.80 eV. The valence band edge is mainly attributed to M-d, M-s, and Br-4p orbitals, whereas the conduction band is dominated by M-s and Br-4p orbitals. The optical properties tell that these 2D perovskites are excellent dielectric and are prospective materials for optoelectronic devices.
Vorheriger Artikel Continuous irradiance adjustment system design for solar simulators with wide range and high uniformity
Nächster Artikel Bilinear form and n-soliton thermophoric waves for the variable coefficients (2 + 1)-dimensional graphene sheets equation

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Metadaten
Titel
Structural and optoelectronic properties of 2D halide perovskites Cs2MBr4 (M = Zn, Cd, Hg): a first principle study
verfasst von
Gul Nawab
Ata Ur Rahman
Izaz Ul Haq
Akbar Ali
Atef Abdelkader
Abd Haj Ismail
Muneerah Alomar
Imad Khan
Publikationsdatum
01.05.2024
Verlag
Springer US
Erschienen in
Optical and Quantum Electronics / Ausgabe 5/2024
Print ISSN: 0306-8919
Elektronische ISSN: 1572-817X
DOI
https://doi.org/10.1007/s11082-024-06710-2

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