First‐Principles
            <scp>DFT</scp>
            Calculations for Perovskite Solar Cells

Shi, Jing; Yun, Sining

doi:10.1002/9783527813636.ch19

Cited by 8 publications

(6 citation statements)

References 86 publications

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“…If we compare the band gap with and without SOC for both compounds, we can see that applying this effect results in narrowing the band gap for both of them. These results were the same as the previous study [25][26][27]. For Pb-based compounds, the band gap decreased from 1.92 eV to 0.98 eV while for Sn-based compounds, the band gap decreased from 1.20 eV to 0.90 eV.…”

Section: Electronic Properties 331 Band Gapsupporting

confidence: 89%

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

Yami,

Ramli,

Nawawi

et al. 2023

Phys. Scr.

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The first principle study on structural, electronic, and optical properties of 2D hybrid halide compound (2-AMP)BI4 (B = Pb, Sn) was analyzed using CASTEP computer code. The calculations were performed using generalized gradient approximation (GGA) schemes. This study aims to look at a few characteristics of (2-AMP)SnI4 as a potential replacement for (2-AMP)PbI4 as a light absorber in solar cell applications due to its toxicity to humans and the environment. The results show that the substitution of lead (Pb) with tin (Sn) can replace Pb-based hybrid halide perovskite due to low band gap, high optical absorption in UV–Visible area, and improved polarizability of electric current. To conclude, 2D Sn-based solar cells are well suited for light harvesting in solar devices. This research may give some information on the properties of 2D Sn-based solar cells for use in renewable energy applications.

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Section: Electronic Properties 331 Band Gapsupporting

confidence: 89%

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

Yami,

Ramli,

Nawawi

et al. 2023

Phys. Scr.

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“…Therefore, a wide-range of photovoltaic applications are possible. The large dielectric constant [9], high optical absorption coefficient [10], low-cost fabrication [11] and low exciton binding energy [12], large power conversion efficiency (PCE) [13] and carrier diffusion length [14], and efficient solar absorption [15], are the factors that make the double halide perovskites very effective for commercial use in various optoelectronics and thermoelectric devices [16]. More specifically, lead based halide perovskites are of quite large technological interests for optoelectronic applications, because low-cost and simple synthesis techniques can be employed.…”

Section: Introductionmentioning

confidence: 99%

First principle study of band gap tuning in Cs₂InSbX₆ (X = Cl, Br, I) for optoelectronic and thermoelectric applications

2022

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In this work, density-functional theory based theoretical investigations of novel and less studied double perovskites Cs2InSbX6 (X= Cl, Br, I) are performed to analyze the structural and electronic behaviors. The electronic structures computed using PBEsol are further subjected to Tran-Blaha modified Becke-Johnson (TB-mBJ) potential, and tuning of the semiconducting direct band gap was observed as 1.77eV, 1.07eV and 0.35eV for Cs2InSbX6 (X = Cl, Br, I), respectively. The structural stability is confirmed from the computed tolerance factors and enthalpy of formation. Thermodynamic stability is also revealed by the computed phonon spectra. The halogen ions based band gap tuning in Cs2InSbX6 (X = Cl, Br, I) show systematic variation of the computed optical parameters against impinging energies. The thermoelectric properties are found consistent with various transport parameters. The narrow band gap Cs2InSbI6 (0.35eV) results comparatively high power factor. The band gap tuning based variations in the optical and thermoelectric parameters have revealed potential applications in energy absorption and conversion devices.

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“…8,14,40,41,48−61 The accuracy of DFT calculations (with respect to experimentally measured values) for perovskites is a concern because of their recently discovered potential for application in solar cells and LEDs. 62,63 The accuracy of DFT calculations was found to be highly dependent on the exchange potential used in the calculations. 64,65 For example, the CsPbBr 3 bandgap various significantly among recent DFT-based calculations, with considerable deviations from experimental values (reported calculated bandgaps of 1.7−4.53 eV, 3,35,40,46,52,53,66 compared to the experimental values of ∼2.3 eV 14,56,57,67−70 for all phases).…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2020

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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.

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First‐Principles DFT Calculations for Perovskite Solar Cells

Cited by 8 publications

References 86 publications

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

First principle study of band gap tuning in Cs₂InSbX₆ (X = Cl, Br, I) for optoelectronic and thermoelectric applications

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

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First‐Principles DFT Calculations for Perovskite Solar Cells

Cited by 8 publications

References 86 publications

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI4 (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI4 (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

First principle study of band gap tuning in Cs2InSbX6 (X = Cl, Br, I) for optoelectronic and thermoelectric applications

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

Contact Info

Product

Resources

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The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

The influence of different metals (II) in hybrid perovskite of (2-AMP)BI₄ (B = Pb, Sn) onto the structural, electronic and optical properties: A DFT study

First principle study of band gap tuning in Cs₂InSbX₆ (X = Cl, Br, I) for optoelectronic and thermoelectric applications

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