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Search Results (3)

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Keywords = PBE-GGA and mBJ-GGA

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18 pages, 4939 KiB  
Article
A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications
by Debidatta Behera, Mumtaz Manzoor, Ramesh Sharma, Mostafa M. Salah, Ivan Stich and Sanat Kumar Mukherjee
Crystals 2023, 13(3), 408; https://doi.org/10.3390/cryst13030408 - 27 Feb 2023
Cited by 47 | Viewed by 3224
Abstract
In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric properties of cubic phase SnTiO3 employing first-principles calculation are examined. The calculations of all parameters via various potentials such as LDA, PBE-GGA, WC-GGA, PBEsol-GGA, mBJ-GGA, nmBJ-GGA, and HSE are performed. The [...] Read more.
In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric properties of cubic phase SnTiO3 employing first-principles calculation are examined. The calculations of all parameters via various potentials such as LDA, PBE-GGA, WC-GGA, PBEsol-GGA, mBJ-GGA, nmBJ-GGA, and HSE are performed. The computed band structure yields an indirect bandgap of 1.88 eV with the HSE approach. The optical parameters have been evaluated through absorption, dispersion, and loss function. For cubic phase SnTiO3, the maximum absorption coefficient α(ω) is 173 × 104 (cm)−1 at high energy region 9 eV. The thermoelectric properties of the SnTiO3 have been explored by the Seebeck coefficient, thermal conductivity, and power factor employing the BoltzTrap code with temperature and chemical potential. Furthermore, the thermodynamic quantities under high pressure (0–120 GPa) and temperature (0–1200 K) are also calculated. Full article
(This article belongs to the Special Issue Advances of Perovskite Solar Cells)
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22 pages, 5901 KiB  
Article
Structural, Electronic, and Optical Properties of CsPb(Br1−xClx)3 Perovskite: First-Principles Study with PBE–GGA and mBJ–GGA Methods
by Hamid M. Ghaithan, Zeyad. A. Alahmed, Saif M. H. Qaid and Abdullah S. Aldwayyan
Materials 2020, 13(21), 4944; https://doi.org/10.3390/ma13214944 - 3 Nov 2020
Cited by 35 | Viewed by 4997
Abstract
The effect of halide composition on the structural, electronic, and optical properties of CsPb(Br1−xClx)3 perovskite was investigated in this study. When the chloride (Cl) content of x was increased, the unit cell volume decreased with a linear function. [...] Read more.
The effect of halide composition on the structural, electronic, and optical properties of CsPb(Br1−xClx)3 perovskite was investigated in this study. When the chloride (Cl) content of x was increased, the unit cell volume decreased with a linear function. Theoretical X-ray diffraction analyses showed that the peak (at 2θ = 30.4°) shifts to a larger angle (at 2θ = 31.9°) when the average fraction of the incorporated Cl increased. The energy bandgap (Eg) was observed to increase with the increase in Cl concentration. For x = 0.00, 0.25, 0.33, 0.50, 0.66, 0.75, and 1.00, the Eg values calculated using the Perdew–Burke–Ernzerhof potential were between 1.53 and 1.93 eV, while those calculated using the modified Becke−Johnson generalized gradient approximation (mBJ–GGA) potential were between 2.23 and 2.90 eV. The Eg calculated using the mBJ–GGA method best matched the experimental values reported. The effective masses decreased with a concentration increase of Cl to 0.33 and then increased with a further increase in the concentration of Cl. Calculated photoabsorption coefficients show a blue shift of absorption at higher Cl content. The calculations indicate that CsPb(Br1−xClx)3 perovskite could be used in optical and optoelectronic devices by partly replacing bromide with chloride. Full article
(This article belongs to the Special Issue First-Principle and Atomistic Modelling in Materials Science)
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14 pages, 2579 KiB  
Article
Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I1−xBrx)3 Perovskites
by Hamid M. Ghaithan, Zeyad A. Alahmed, Andreas Lyras, Saif M. H. Qaid and Abdullah S. Aldwayyan
Crystals 2020, 10(5), 342; https://doi.org/10.3390/cryst10050342 - 27 Apr 2020
Cited by 12 | Viewed by 5465
Abstract
The structural, electronic, and optical properties of inorganic CsPb(I1−xBrx)3 compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke–Johnson GGA (mBJ-GGA) potentials were [...] Read more.
The structural, electronic, and optical properties of inorganic CsPb(I1−xBrx)3 compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke–Johnson GGA (mBJ-GGA) potentials were used to study the electronic and optical properties. The band gaps calculated using the mBJ-GGA method gave the best agreement with experimentally reported values. CsPb(I1−xBrx)3 compounds were wide and direct band gap semiconductors, with a band gap located at the M point. The spectral weight (SW) approach was used to unfold the band structure. By substituting iodide with bromide, an increase in the band gap energy (Eg) values of 0.30 and 0.55 eV, using PBE-GGA and mBJ-GGA potentials, respectively, was observed, whereas the optical property parameters, which were also investigated, demonstrated the reverse effect. The high absorption spectra in the ultraviolet−visible energy range demonstrated that CsPb(I1−xBrx)3 perovskite could be used in optical and optoelectronic devices by partly replacing iodide with bromide. Full article
(This article belongs to the Special Issue A 10 Years Journey: Chemical, Physical, and Biological Properties and Applications of Crystals)
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