First-Principles Study of the Structural, Optical and Electronic Properties of the Lead-Halide-Based Organic Perovskites MAPbX3, FAPbX3, (X= I, Br, Cl)

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MEHDIZADEH ALI; SHOJAEI SAEID; Hekmatshoar Mohammad Hossein

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Journal: JOURNAL OF RESEARCH ON MANY BODY SYSTEMS Year:2019 | Volume:9 | Issue:2 (21) Page(s): 99-111

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Information Journal Paper

Title

First-Principles Study of the Structural, Optical and Electronic Properties of the Lead-Halide-Based Organic Perovskites MAPbX3, FAPbX3, (X= I, Br, Cl)

Author(s)

MEHDIZADEH ALI | SHOJAEI SAEID | Hekmatshoar Mohammad Hossein | Issue Writer Certificate

Keywords

Halide organic perovskite(HOP)Q2

Dielectric functionQ1

absorptionQ1

DOSQ2

Band structureQ1

Sollar cellQ1

LEDQ1

Abstract

The electronic properties of MAPbX3(MA= CH3NH3+) units employing the experimental cell parameters (6. 33, 5. 95 and5. 66 Å for X = I, Br and Cl, respectively), FAPbX3(FA=( CH-(NH2)2+) units employing the experimental cell parameters (6. 36, 5. 99 and5. 60 Å for X = I, Br and Cl, respectively) perovskite in the cubic phase are systematically studied using the first-principles calculations. We correlate our experimental results with first-principles theory and provide an insight into important parameters like; lattice constants, electronic structure, static and high-frequency dielectric constants, Reflection coefficient, absorption coefficient, Optical conductivity, Refractive index, in these perovskite. Our calculations are performed using the Quantum-Espresso pakage in the framework of density functional theory (DFT). The projector augmented-wave (PAW) pseudopotentials are used within energy cutoff of 408 Ev for the plane-wave basis functions. For the exchange-correlationfunctional, the generalized gradient approximation(GGA) of Perdew-Burke-Ernzerhof(PBE) is used to relax the structural parameters. We substituted I-to Br-to Cl-in order to tune the bandgap from 1. 6 eV to 2. 4 ev to 3. 2 eV of these materials. Electronic structure calculations reveal that electronic properties are mainly governed by Pb 6p and halide p orbitals. spin-orbit coupling (SOC) is included in all the calculations. All calculations reported in agreement with experimental data.

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APA: Copy

MEHDIZADEH, ALI, SHOJAEI, SAEID, & Hekmatshoar, Mohammad Hossein. (2019). First-Principles Study of the Structural, Optical and Electronic Properties of the Lead-Halide-Based Organic Perovskites MAPbX3, FAPbX3, (X= I, Br, Cl). JOURNAL OF RESEARCH ON MANY BODY SYSTEMS, 9(2 (21) ), 99-111. SID. https://sid.ir/paper/407762/en

Vancouver: Copy

MEHDIZADEH ALI, SHOJAEI SAEID, Hekmatshoar Mohammad Hossein. First-Principles Study of the Structural, Optical and Electronic Properties of the Lead-Halide-Based Organic Perovskites MAPbX3, FAPbX3, (X= I, Br, Cl). JOURNAL OF RESEARCH ON MANY BODY SYSTEMS[Internet]. 2019;9(2 (21) ):99-111. Available from: https://sid.ir/paper/407762/en

IEEE: Copy

ALI MEHDIZADEH, SAEID SHOJAEI, and Mohammad Hossein Hekmatshoar, “First-Principles Study of the Structural, Optical and Electronic Properties of the Lead-Halide-Based Organic Perovskites MAPbX3, FAPbX3, (X= I, Br, Cl),” JOURNAL OF RESEARCH ON MANY BODY SYSTEMS, vol. 9, no. 2 (21) , pp. 99–111, 2019, [Online]. Available: https://sid.ir/paper/407762/en

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