Density Functional Study of Cubic, Tetragonal, and Orthorhombic CsPbBr3 Perovskite.

Hamid M Ghaithan,Abdullah S Aldwayyan,Mahmoud Hezam,Zeyad A Alahmed,Saif M H Qaid

doi:10.1021/acsomega.0c00197

Hamid M Ghaithan, Abdullah S Aldwayyan + Show 3 more

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https://doi.org/10.1021/acsomega.0c00197

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Journal: ACS omega	Publication Date: Mar 24, 2020
Citations: 112	License type: implied-oa

Affiliation: King Saud University, Amran University

Abstract

Cesium lead bromide (CsPbBr3) perovskite has recently gained significance owing to its rapidly increasing performance when used for light-emitting devices. In this study, we used density functional theory to determine the structural, electronic, and optical properties of the cubic, tetragonal, and orthorhombic temperature-dependent phases of CsPbBr3 perovskite using the full-potential linear augmented plane wave method. The electronic properties of CsPbBr3 perovskite have been investigated by evaluating their changes upon exerting spin-orbit coupling (SOC). The following exchange potentials were used: the local density approximation (LDA), Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), Engel–Vosko GGA (EV-GGA), Perdew–Burke–Ernzerhof GGA revised for solids (PBEsol-GGA), modified Becke–Johnson GGA (mBJ-GGA), new modified Becke–Johnson GGA (nmBJ-GGA), and unmodified Becke–Johnson GGA (umBJ-GGA). Our band structure results indicated that the cubic, tetragonal, and orthorhombic phases have direct energy bandgaps. By including the SOC effect in the calculations, the bandgaps computed with mBJ-GGA and nmBJ-GGA were found to be in good agreement with the experimental results. Additionally, despite the large variations in their lattice constants, the three CsPbBr3 phases possessed similar optical properties. These results demonstrate a wide temperature range of operation for CsPbBr3.

Highlights

Organic−inorganic halide perovskites have emerged as promising materials for efficient, low cost, thin film optoelectronic devices such as solar cells and light-emitting diodes (LEDs).[1−4]
Solar cell devices based on lead halide perovskites have exhibited efficiencies between 15 and 22%, rivaling other solar cell materials, including copper indium gallium selenide, cadmium telluride, and single crystalline Si.[17−24] In addition, perovskites have great potential for use in light-emitting devices owing to their high photoluminescence quantum efficiency (PLQY), high color rendering ability, and abundant colors obtained by mixing different halide compounds with various stoichiometric ratios.[25−31] The stability of organic−
As CsPbX3 perovskites are sensitive to temperature, they exist in different phases at different temperatures.[40,41]

Summary

Introduction

Organic−inorganic halide perovskites have emerged as promising materials for efficient, low cost, thin film optoelectronic devices such as solar cells and light-emitting diodes (LEDs).[1−4]These materials have properties that are important from both theoretical and experimental perspectives.[5]. Organic−inorganic halide perovskites have emerged as promising materials for efficient, low cost, thin film optoelectronic devices such as solar cells and light-emitting diodes (LEDs).[1−4]. As CsPbX3 perovskites are sensitive to temperature, they exist in different phases at different temperatures.[40,41] For CsPbBr3 perovskite, experimental values of the lattice constants have been previously reported along with the ionic charges and averaged ionic radii.[42,43] The structural and electronic properties of CsPbBr3 have been theoretically examined using the empirical tight binding method[6] and density

Methods

Results

Conclusion