Doping effect of chalcogens on electronic and optical properties of perovskite LiNbO3 compound: Ab initio calculations

brahim, I. Ait; Bekkioui, Naoual; Tahiri, M.; Ez‐Zahraouy, H.

doi:10.1016/j.chemphys.2021.111320

Cited by 10 publications

(3 citation statements)

References 43 publications

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“…[ 63 ] The Kramer–Kroning method can potentially determine the actual and hypothetical portions of Equation (9). [ 64 ] Conversely, light dispersion and polarization are determined by the real part, whereas light reduction can be computed using the imaginary part. Frequency‐dependent real and imaginary parts ε r ( w ) and ε I ( w ), respectively, have been employed to establish the absorption coefficiency α ( w ), refractive index n ( w ), and reflectivity R ( w ) by the following equations [ 10 ] :

$$n \left(\right.

…”

Section: Resultsmentioning

confidence: 99%

“…Doped KSn 0.5 Ge 0.5 I 3 perovskite has slightly higher light absorption properties and a redshifted spectrum is observed because of narrowing bandgap. [ 64 ] Reflectivity can be described as the fraction of light that gets back‐reflected. The reflectance is considerably less for KSn 1− x Ge x I 3 ( x = 0, 0.5, 1), which is attributed to the optical behavior of KSnI 3 , KSn 0.5 Ge 0.5 I 3 , and KGeI 3 .…”

Section: Resultsmentioning

confidence: 99%

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First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

Chauhan,

Oudhia

2023

Energy Tech

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The lead toxicity and instability of conventional all‐inorganic lead halide perovskites hinder the production of efficient and stable nontoxic perovskite solar cells (PSCs), which prompts the search for viable nonleaded substitutes for photovoltaic (PV) applications. The present study investigates the optoelectronic characteristics of proposed lead‐free orthorhombic perovskites KSn1−xGexI3 (x = 0, 0.5, 1) via first‐principle density functional theory (DFT), to get an insight into their PV applicability. DFT computation with generalized gradient approximation of Perdew–Burke–Ernzerhof exchange–correlation is performed to extract the parameters such as bandgap, mobility, dielectric constant, conduction band minima and valence band maxima of KSnI3, KSn0.5Ge0.5I3, and KGeI3 to demonstrate their capability as a functional layer in PSCs. These characteristics have been utilized to simulate PSCs. The simulated devices FTO/SnO2/KSnI3/Spiro‐OMeTAD/Au, FTO/SnO2/KSn0.5Ge0.5I3/Spiro‐OMeTAD/Au, and FTO/SnO2/KGeI3/Spiro‐OMeTAD/Au exhibit the efficiency of 8.23%, 8.89%, and 4.12%, respectively. Thereafter, the most effective KSn0.5Ge0.5I3‐cell with an efficiency of 8.89% is selected for additional optimization of thickness, defect density, and doping concentration to achieve maximum efficiency. The distinctive green proposes KSn0.5Ge0.5I3‐PSC, with an optimized efficiency of 20.29% stands out among the top PSC technologies. Future research on this subject will focus on synthesizing the proposed novel KSn0.5Ge0.5I3‐PSC and evaluating the performance of the KGeI3‐PSC.

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$$n \left(\right.

…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

Chauhan,

Oudhia

2023

Energy Tech

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“…The linear or quadratic electro-optic effect in ferroelectrics is employed in light deflectors, waveguide structure, and display devices [9,10]. New light focused on improving the electrical conductivity and absorption at high temperatures by applying different concentrations of LiNbO 3 doped chalcogens for visible light photovoltaic applications [11]. Investigations on structural and electronic properties of bulk LiNbO 3 with different concentrations showed that it exhibits non-magnetic semiconductor characteristics and hence found suitable for spintronics applications [12].…”

Section: Introductionmentioning

confidence: 99%

DFT based studies on the structural, electronic and optical properties of LiNbO₃ using some hybrid techniques

Kar¹,

Dharmale²,

Chaudhury³

2021

Phys. Scr.

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Structural, electronic, and optical properties of ferroelectric material, Lithium niobate (LiNbO3) are explored and studied using two different techniques namely, OLCAO-MGGA-TB09+c and OLCAO-GGA-PBES + U under the framework of density functional theory (DFT). The electronic properties such as band diagram, the effective mass of charge carriers, the total density of state (TDOS), and partial density of state (PDOS) are investigated in depth. Band gap values obtained using MGGA-TB09+c is 3.79 eV whereas, it is 3.78 eV for GGA-PBES + U. Furthermore, several optical properties such as dielectric constant, reflectivity, refractive index, optical conductivity, loss function, and absorption coefficient have also been extracted. It is seen that the results so obtained are consistent with experimental data which shows the soundness of our calculations. From the statistical analysis, it is found that both the techniques provide very good results on electronic and optical properties of LiNbO3 compared to existing computational work as both give an approximation of experimental data. The methods presented here will be useful for researchers to get accurate results on structural, electronic, and optical properties of other materials.

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Multifaceted impact of Ni-ion doping on the structural, electronic, magnetic, and optical properties of CoScO3 compounds: a first-principles study

ALsmadi,

Mahmoud,

Mousa

et al. 2024

Indian J Phys

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Doping effect of chalcogens on electronic and optical properties of perovskite LiNbO3 compound: Ab initio calculations

Cited by 10 publications

References 43 publications

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

DFT based studies on the structural, electronic and optical properties of LiNbO₃ using some hybrid techniques

Multifaceted impact of Ni-ion doping on the structural, electronic, magnetic, and optical properties of CoScO3 compounds: a first-principles study

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Doping effect of chalcogens on electronic and optical properties of perovskite LiNbO3 compound: Ab initio calculations

Cited by 10 publications

References 43 publications

First‐Principle Density Functional Theory‐Derived Nonleaded KSn1−xGexI3‐Based Perovskite Solar Cells: A Theoretical Study

First‐Principle Density Functional Theory‐Derived Nonleaded KSn1−xGexI3‐Based Perovskite Solar Cells: A Theoretical Study

DFT based studies on the structural, electronic and optical properties of LiNbO3 using some hybrid techniques

Multifaceted impact of Ni-ion doping on the structural, electronic, magnetic, and optical properties of CoScO3 compounds: a first-principles study

Contact Info

Product

Resources

About

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

DFT based studies on the structural, electronic and optical properties of LiNbO₃ using some hybrid techniques