RETRACTED: Structural, electronic, optical, elastic and thermal properties of CdSnP2 with the application in solar cell devices

Gautam, Ruchita; Singh, P.; Sharma, Sheetal; Kumari, Sarita; Verma, Aditya

doi:10.1016/j.spmi.2015.07.014

Cited by 16 publications

(9 citation statements)

References 47 publications

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“…can be directly calculated using the real and imaginary part of dielectric function ε(ω) by the relation described in the reference. 48 The variation of real part ε 1 (ω) and imaginary part ε 2 (ω) with respect to photon energy are shown in Figure 4A. These results suggested that from IR to visible region (0 to 3.19 eV), CH 3 NH 3 PbBr 3 has higher dielectric constant ranges from 3.90 to 4.78.…”

Section: Optical Propertiesmentioning

confidence: 82%

“…The quantities like optical conductivity, refractive index, reflectivity, absorption coefficient etc. can be directly calculated using the real and imaginary part of dielectric function ε(ω) by the relation described in the reference 48 . The variation of real part ε 1 (ω) and imaginary part ε 2 (ω) with respect to photon energy are shown in Figure 4A.…”

Section: Resultsmentioning

confidence: 99%

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Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite ( CH ₃ NH ₃ PbBr ₃ ) with mechanical stability constants

et al. 2020

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Recently, Organometallic halide based perovskites have emanated as an auspicious candidate as a solar cell absorber layer. In this article, we have explored the fundamental properties such as structural, electronic, optical, elastic, and thermoelectric parameters of CH 3 NH 3 PbBr 3 through first-principles calculations, because it has accomplished the entire criterion to use in photovoltaic and thermoelectric applications. We have used full-potential linearized augmented plane wave method (FP-LAPW) within DFT and implemented in Wien2k. The generalized gradient approximation (GGA) parameterized by Wu-Cohen (WC) has been used to optimize the lattice parameter, while for band gap calculations different exchange-correlation potentials (LDA/GGA) have been used. The band gap up to 2.26 eV has been achieved by doing some appropriate changes in the parameter of TB-mBJ exchange-correlation potential. The nature of band gap is direct and exist at R (0.5 0.5 0.5) symmetry point of the Brillouin zone. All the optical spectral response between 2 and 5 eV is due to the transition of Br 5p with little contribution Pb 5s orbital electrons of VBM to Pb 6p orbitals in CBM and a minor contribution of second band gap components also incorporate. As well as, a high absorption coefficient shows that it may be strongly applied in photovoltaic devices. The orientation of organic cations (CH 3 NH 3) + has no considerable impact on the band structure formation. To render a solid foundation about the application in the thermoelectric device up to the high-temperature region, the thermoelectric parameters have been discussed at optimal carrier concentration and definite temperature range. The measurement of elastic constants, B/G and Poisson's ratio indicates the ductile nature of CH 3 NH 3 PbBr 3. To the best of my knowledge, most of the investigations have been discussed first time for this material.

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Section: Optical Propertiesmentioning

confidence: 82%

Section: Resultsmentioning

confidence: 99%

Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite ( CH ₃ NH ₃ PbBr ₃ ) with mechanical stability constants

et al. 2020

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“…We consider the complex dielectric function ε ( ω ) of perovskite at frequency ω of incident radiation as 36

ε ((), ω) = ε_{1} ((), ω) + {iε}_{2} ((), ω),

in which ε 1 ( ω ) and ε 2 ( ω ) are the respective real and imaginary components of ε ( ω ). The ε 2 ( ω ) can be expressed as 37

ε_{2} ((), ω) = \frac{4 e^{2} π^{2}}{ω^{2} m^{2}} \sum_{i, j} \int {|(〈〉, i (||, M) j)|}^{2} f_{i} ((), 1 - f_{i}) X δ ((), E_{f} - E_{i} - normalħ ω_{0}) d^{3} k,

in which M denotes the dipole matrix element, f i is the Fermi function and the subscripts i and j corresponds to initial state i in VB and final state j in CB, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The quantity δ ( E f − E i − ħω 0 ) stands for the excess of incident photon energy over its threshold value ħω 0 required for crossing the bandgap at k point. The real component ε 1 ( ω ) of the dielectric function is principle value of following integral computed from ε 2 ( ω ) by employing Kramers‐Kronig transformation equation 37 :

ε_{1} ((), ω) = 1 + \frac{2}{π} P \int_{0}^{\infty} \frac{ω^{'} ε_{2} ((), ω^{'})}{{ω^{'}}^{2} - ω^{2}} d ω^{'} .

…”

Section: Resultsmentioning

confidence: 99%

First‐principles spectroscopic screening of hybrid perovskite ( CH ₃ CH ₂ NH ₃ PbI ₃ ) with fundamental physical properties: A potential photovoltaic absorber

Joshi

Shukla

Sharma³

et al. 2020

Int J Energy Res

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Herein, we have discussed the ethyl-ammonium based hybrid perovskite (viz. CH 3 CH 2 NH 3 PbI 3 or EAPbI 3) as the potential candidate material for the development of photovoltaic devices having low processing cost and high power conversion efficiency (PCE). To address the stability and environmental issues due to leaching of lead from MAPbI 3 , we urge to replace cation CH 3 NH 3 + (MA +) with an appropriate cation CH 3 CH 2 NH 3 + (EA +) and hope that the EAPbI 3 perovskite would prove to be a stable and eco-friendly photovoltaic absorber (PVA) material yielding high PCE. We have investigated physical properties like energy bandgap, electron density distribution and optical coefficients by FP-LAPW+lo and density functional theory (DFT). The present study reveals that EAPbI 3 has a direct energy bandgap of 1.55 eV with absorption coefficient exceeding 2 × 10 4 per cm, which confirms its suitability as PVA material. The dependence of thermoelectric (TE) coefficients on chemical potential and carrier concentration at various temperatures has also been discussed. We have also carried out the calculations of spectroscopic limited maximum efficiency (SLME) parameter (30.5%), and the thermodynamic (TD) properties in the realm of quasi-harmonic approximation. A detailed investigation on some of the properties of EAPbI 3 perovskite relevant to PVA material is being done for the first time, the present study may motivate researchers for more comprehensive theoretical and experimental investigations in search of stable and economically and environmentally viable PVA materials.

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“…The band diagram shows that this is a type II heterostructure. The difference in band gaps creates discontinuity spikes in the conduction-and valence bands [45]. These EEJP.…”

Section: Cell Structure Materials Parameters and Cell Performancementioning

confidence: 99%

Structure and Properties of ZnSnP2 With the Application in Photovoltaic Devices by Using CdS and ZnTe Buffer Layers

Neeraj

Verma

2021

EEJP

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Ab initio calculations have been performed by the linearized augmented plane wave (LAPW) method as implemented in the WIEN2K code within the density functional theory to obtain the structural, electronic and optical properties of ZnSnP2 in the body centered tetragonal (BCT) phase. The six elastic constants (C11, C12, C13, C33, C44 and C66) and mechanical parameters have been presented and compared with the available experimental data. The thermodynamic calculations within the quasi-harmonic approximation is used to give an accurate description of the pressure-temperature dependence of the thermal-expansion coefficient, bulk modulus, specific heat, Debye temperature, entropy Grüneisen parameters. Based on the semi-empirical relation, we have determined the hardness of the material; which attributed to different covalent bonding strengths. Further, ZnSnP2 solar cell devices have been modeled; device physics and performance parameters have analyzed for ZnTe and CdS buffer layers. Simulation results for ZnSnP2 thin layer solar cell show the maximum efficiency (22.9%) with ZnTe as the buffer layer. Most of the investigated parameters are reported for the first time.

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RETRACTED: Structural, electronic, optical, elastic and thermal properties of CdSnP2 with the application in solar cell devices

Cited by 16 publications

References 47 publications

Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite ( CH ₃ NH ₃ PbBr ₃ ) with mechanical stability constants

Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite ( CH ₃ NH ₃ PbBr ₃ ) with mechanical stability constants

First‐principles spectroscopic screening of hybrid perovskite ( CH ₃ CH ₂ NH ₃ PbI ₃ ) with fundamental physical properties: A potential photovoltaic absorber

Structure and Properties of ZnSnP2 With the Application in Photovoltaic Devices by Using CdS and ZnTe Buffer Layers

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RETRACTED: Structural, electronic, optical, elastic and thermal properties of CdSnP2 with the application in solar cell devices

Cited by 16 publications

References 47 publications

Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite ( CH 3 NH 3 PbBr 3 ) with mechanical stability constants

Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite ( CH 3 NH 3 PbBr 3 ) with mechanical stability constants

First‐principles spectroscopic screening of hybrid perovskite ( CH 3 CH 2 NH 3 PbI 3 ) with fundamental physical properties: A potential photovoltaic absorber

Structure and Properties of ZnSnP2 With the Application in Photovoltaic Devices by Using CdS and ZnTe Buffer Layers

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Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite ( CH ₃ NH ₃ PbBr ₃ ) with mechanical stability constants

Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite ( CH ₃ NH ₃ PbBr ₃ ) with mechanical stability constants

First‐principles spectroscopic screening of hybrid perovskite ( CH ₃ CH ₂ NH ₃ PbI ₃ ) with fundamental physical properties: A potential photovoltaic absorber