Electronic Structure and Optical Properties of CsPbF<sub>3-y</sub>I<sub>y</sub> (y=0,1,2) Cubic Perovskites

Amudhavalli, A.; Rajeswarapalanichamy, R.; Padmavathy, R.; Iyakutti, K.

doi:10.12693/aphyspola.139.692

Cited by 11 publications

(7 citation statements)

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“…It defines the energy loss of electrons passing between bands, and its peak correlates with the plasma frequency, above which a material behaves like a dielectric and below which it exhibits metallic properties . The ELF also determines the interaction between electrons and matter in solids and can be used to evaluate the inelastic scattering of electron transport in solids. , The ELF peak obtained herein for BaZrS 3 is significantly lower than those of Si, GaAs, and CsPbF 3 , indicating that there would be less energy loss in BaZrS 3 than in the other materials. Overall, the predicted optical properties show that BaSrS 3 is an excellent absorber material for efficient and stable solar cell fabrication.…”

Section: Resultsmentioning

confidence: 80%

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Eya

Dzade

2023

ACS Appl. Energy Mater.

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Chalcogenide perovskites (CPs) have recently emerged as attractive thermally and chemically stable candidates to overcome the inherent instability and toxicity issues of the conventional hybrid organic–inorganic halide perovskites (OIHPs). However, before further progress can be made in CP thin-film photovoltaic (PV) cells, there is a need to gain fundamental insights into their bulk, surface, and interfacial properties. Herein, we employed density functional theory (DFT) calculations to systematically characterize the bulk (structural, electronic, and optical), surface (compositions, relative stabilities, crystal morphology, and work function), and interfacial (energy band alignment) properties of BaZrS3, one of the most promising members of the CP family. BaZrS3 is found to exhibit a direct bandgap of 1.74 eV with small photocarrier effective masses, high absorption coefficient (∼105 cm–1), low reflectivity (22%), and low refractive index (2.75), all of which are desirable characteristics for efficient PV applications. Comprehensive analyses of the structures, compositions, and relative stabilities of the low-Miller-index surfaces of BaZrS3 revealed that the (010), (100), and (111) surfaces are the most stable surfaces, which are also largely expressed in the Wulff-constructed equilibrium crystal morphology of BaZrS3. Based on the computed ionization potential (IP) and electron affinity (EA), we have constructed a vacuum-aligned energy band diagram of BaZrS3 with commonly used hole- and electron-transport materials (HTMs and ETMs, respectively). CuI (HTM) and CdS (ETM) are predicted as the best heterojunction materials to form favorable alignment (staggered type II) with optimum band offsets with the BaZrS3(111) surface for efficient charge-carrier separation and improved solar cell performance. Our results show great promise for developing more efficient and stable BaZrS3-based chalcogenide perovskite solar cells.

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Section: Resultsmentioning

confidence: 80%

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Eya

Dzade

2023

ACS Appl. Energy Mater.

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“…Also, first principle calculations have been used to calculate the structural and optoelectronic properties of CsPbF 3 -yIy (y = 0, 1, 2), and the exchange and correlation were handled by both the GGA and HSE06 functionals [15]. Also, the structural and optoelectronic properties of Cs-based fluoroperovskites CsMF 3 (M = Ge, Sn or Pb) were studied and used (DFT) method with (GGA-PBE) [16].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

Mohammed,

Sami,

Salih

2023

East Eur. J. Phys.

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Lead halide perovskites have attracted considerable attention as one of the most promising materials for optoelectronic applications. The structural, electronic, and optical properties of the cubic perovskite CsPbF3 were studied using density functional theory in conjunction with plane waves, norm-conserving pseudopotentials, and Perdew-Berg-Erzenhof flavor of generalized gradient approximation. The obtained structural parameters are a good agreement with the experimentally measured and other’s theoretically predicted values. The obtained electronic band structure revealed that cubic CsPbF3 has a direct fundamental band gap of 2.99 eV at point R. The calculated energy band gaps at the high symmetry points agree with the other available theoretical results. The GW method is adapted to correct the underestimated fundamental energy gap value to 4.05 eV. The contribution of the different bands was analyzed from the total and partial density of states. The electron densities show that Cs and F have strong ionic bonds, whereas Pb and F have strong covalent bonds. The optical properties of CsPbF3 were calculated using the density functional perturbation theory and Kramers-Kronig relations. The wide and direct bandgap nature and the calculated optical properties imply that cubic CsPbF3 can be used in optical and optoelectronic devices for high frequencies visible and low frequencies ultraviolet electromagnetic radiation.

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“…The optical properties of cubic CsPbBr 3 , CsPbI 3 , CsSnBr 3, and CsSnI 3 are of great importance and thus discussed in this work to further explore their relationships with the electronic structures. The complex dielectric function

ε ((), ω) opens

, which is thought to be able to reflect key information of the interaction between the photons and electrons, plays an important role in describing the linear response of the materials to electromagnetic radiation 24,52 . As expressed in Equation 1, the dielectric function

ε ((), ω)

consists of the real part

ε_{1} ((), ω)

and the imaginary part

ε_{2} ((), ω)

.…”

Section: Resultsmentioning

confidence: 99%

“…The complex dielectric function ε ω ð Þopens, which is thought to be able to reflect key information of the interaction between the photons and electrons, plays an important role in describing the linear response of the materials to electromagnetic radiation. 24,52 As expressed in Equation 1, the dielectric function ε ω ð Þ consists of the real part ε 1 ω ð Þ and the imaginary part ε 2 ω ð Þ. These two parts are not independent but follow the Kramer-Kronig relationship (see Supporting Information).…”

Section: Optical Propertiesmentioning

confidence: 99%

Atomic substitution effects of inorganic perovskites for optoelectronic properties modulations

Chen

Sun

Chen

et al. 2022

EcoMat

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Inorganic perovskites exhibit impressive optoelectronic properties through experimental doping or composition modification. However, the underlying mechanism of the atomic substitution effect needs to be elucidated to guide future device optimizations. In this work, we have carried out systematic research on a series of inorganic perovskites regarding their electronic, optical, and vibrational properties. The band structures are strongly affected by the B‐sites. Meanwhile, phonon dispersions have revealed that the peculiar energy band offset is determined by the varied orbital and bonding characteristics. In addition, optical properties are directly influenced by the bond lengths between B‐sites and halogens, which are regulated by atomic substitutions. In addition, the infrared active spectrum and corresponding vibration modes indicate that the metal‐halogen octahedrons were confirmed to be the main source of these vibration modes. This work reveals the atomic substation effects of inorganic perovskites, which offer significant guidance for the design of next‐generation optoelectronic devices.

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Electronic Structure and Optical Properties of CsPbF_3-yI_y (y=0,1,2) Cubic Perovskites

Cited by 11 publications

References 0 publications

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

Atomic substitution effects of inorganic perovskites for optoelectronic properties modulations

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Electronic Structure and Optical Properties of CsPbF3-yIy (y=0,1,2) Cubic Perovskites

Cited by 11 publications

References 0 publications

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS3 Chalcogenide Perovskite for Photovoltaics

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS3 Chalcogenide Perovskite for Photovoltaics

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

Atomic substitution effects of inorganic perovskites for optoelectronic properties modulations

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Product

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Electronic Structure and Optical Properties of CsPbF_3-yI_y (y=0,1,2) Cubic Perovskites

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics