First-principles calculations to investigate the structural, electronic and optical properties of lead-free double perovskites Rb2SeI6 and K2SeI6

Hu, De‐Yuan; Zhao, Xian‐Hao; Tang, Tianyu; Lu, Limin; Li, Li; Gao, Lei; Tang, Yan-Lin

doi:10.1016/j.solener.2021.11.062

Cited by 33 publications

(5 citation statements)

References 52 publications

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“…It is predicted that replacing Cl (with a smaller ionic-radius) with Br (with a larger ionicradius) shifts the minima of the conduction band (CBM) to a lesser energy, resulting in a narrower bandgap in Na 2 YCuBr 6 . The anticipated E g values are near to the appropriate bandgap energy for photoelectric conversion, indicating that both compounds have a tremendous rise for development and application in photosensitive solar cell [39]. Furthermore, the density of states (DOSs) is an essential factor in explaining electronic structure of the material.…”

Section: Electronic Featuresmentioning

confidence: 99%

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Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Nasarullah¹,

Choudary²,

Aldaghfag³

et al. 2022

Phys. Scr.

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The structural, electronic, optical, elastic, and thermoelectric (TE) characteristics of Na2YCuX6 (X=Br, Cl) halide double-perovskites were investigated by using first principle approach within WIEN2K code. Perdew, Burke and Ernzerhof generalized-gradient approximation (PBEsol-GGA) with modified Becke-Johnson (mBJ) potential were used in the investigations. Enthalpy of formation energies determined for Na2YCuBr6 and Na2YCuCl6 were -2.29 eV and -1.955 eV, correspondingly which verify the stability of both compounds. It is found that Na2YCuCl6 has a semiconducting nature with direct bandgap (Eg) of 2.571 eV and Na2YCuBr6 has for indirect Eg of 2.492 eV. Absorption coefficient shows largest values at 5.74 and 6.92 eV for Na2YCuBr6 and Na2YCuCl6 , correspondingly, which lie in UV range. Pugh’s ratio (B/G) values were calculated as 2.00 and 4.62 for Na2YCuCl6 and Na2YCuBr6 , respectively which confirm the ductile nature and ionic bond in the compounds. From the thermoelectric calculations, ZT shows maximum values of 0.74 and 0.73 for Na2YCuBr6and Na2YCuCl6, respectively. Results showed that investigated compounds are efficient candidates for optical and TE applications.

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Section: Electronic Featuresmentioning

confidence: 99%

“…All the optical parameters are tabulated in table 4. In a solid, k(ω) represents the absorption of EM waves [39]. k(ω) can be calculated as [53]…”

Section: Optical Featuresmentioning

confidence: 99%

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Nasarullah¹,

Choudary²,

Aldaghfag³

et al. 2022

Phys. Scr.

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“…Perdew-Burke-Ernzerhof (PBE) under the generalized gradient approximation (GGA) was used to treat the electron exchange correlations [40]. Compared with other general functions, PBE can reproduce the experimental bandgap of halide perovskites better, and many theoretical calculations of perovskites currently use the GGA-PBE function [22,30,41,42]. The Ultrasoft pseudopotential [40] was used to describe the electron-ion interactions.…”

Section: Computational Detailsmentioning

confidence: 99%

DFT study of the structural, electronic and optoelectronic properties of PDAPb(I_1−xBr _x )₄ perovskites

Zhang¹,

Wang²,

Wu³

et al. 2022

Semicond. Sci. Technol.

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PDAPb(I1−xBrx)4 (NH3CH2CH2CH2NH3Pb(I1−xBrx)4, 0 ≤ x ≤ 1) is a two-dimensional (2D) Dion-Jacobson (DJ) phase perovskite that has attracted extensive attention owing to its potential as a promising candidate for optoelectronic (OE) application. Herein, the structural, electronic, and optoelectronic properties of PDAPb(I1−xBrx)4 by gradually substituting I with Br at 1/4 intervals starting from PDAPbI4 based on the first-principles approach of density functional theory (DFT). With the increase in Br content, the crystal volume of PDAPb(I1−xBrx)4 decreases nonlinearly. The electronic structure shows the bandgap presents an increasing trend (PDAPbI4 (2.272 eV) - PDAPb(I0.5Br0.5)4 (2.475 eV) - PDAPbBr4 (2.678 eV)). The most stable structure that can be obtained from the calculated formation energy (Ef) is PDAPb(I0.5Br0.5)4. The partial density of states (PDOS) reveals that the contribution of electrons is mainly related to the [PbX6]4- (X = I, Br) octahedron. The organic molecule PDA is almost not involved in the conductivity. The optoelectronic properties indicates that the characteristic peaks of the optoelectronic parameters of PDAPb(I1-xBrx)4 coincide with the bandgap. The doping ratio of 0.5 not only has the largest dielectric coefficient, but also has good conductivity in the visible region. Therefore, PDAPb(I0.5Br0.5)4 is extremely promising for applications in optoelectronics industry. This study provides some theoretical guidance for experiments and the search for new efficient and environmentally friendly OE materials.

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“…Over the past three to four decades, the electronic industry has undergone significant evolution due to the ongoing pursuit of miniaturizing integrated circuits, which has led to the shrinking size of electronic devices [1]. In this race, numerous disciplines, such as photonics, optoelectronics, spintronics, etc., have arisen as the foundation for next-generation electronic and optical systems [2]. Spinel compounds, with their attractive physical features, have drawn the interest and focus of researchers, as spinel possess considerable potential for various technological applications [3,4].…”

Section: Introductionmentioning

confidence: 99%

Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

Nasarullah,

Ishfaq,

Aldaghfag

et al. 2024

Phys. Scr.

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Herein, a computational technique known as full potential linearized augmented plane wave (FP-LAPW) is applied for the analysis of magnetic, structural, optical, electronic, and thermoelectric features of X2MgSe4 (X= Dy, Tm) spinels within the density functional theory (DFT). Structural and thermodynamic stabilities are confirmed through the computation of tolerance factor (0.77) and formation enthalpies (-ve) for both spinels. Dy2MgSe4 behaves as a semiconductor with a 1.5 eV direct bandgap (Eg) in the majority spin state but as a metal in the minority spin state, resulting in its half-metallic ferromagnetic (HMF) nature. While Tm2MgSe4 demonstrated a semi-conducting nature in both spin up/down channels, with Eg of 1.41/1.34 eV, respectively. Absorption spectrum displays linear trend with peaks appearing at 6.10 eV for Dy2MgSe4 and 6.46 eV for Tm2MgSe4. Since peaks are appeared in the Ultraviolet (UV) region making them suitable materials for various optoelectronic application, including optical memory devices, sensors and optical filters. The calculated ZT values are 0.77 (at 800 K) and 0.766 (at 300 K), for Dy2MgSe4 and Tm2MgSe4, correspondingly. Overall, the study of X2MgSe4 (X= Dy, Tm) has shown a great potential for their potential usage in energy harvesting and spintronic applications.

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First-principles calculations to investigate the structural, electronic and optical properties of lead-free double perovskites Rb2SeI6 and K2SeI6

Cited by 33 publications

References 52 publications

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

DFT study of the structural, electronic and optoelectronic properties of PDAPb(I_1−xBr _x )₄ perovskites

Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

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First-principles calculations to investigate the structural, electronic and optical properties of lead-free double perovskites Rb2SeI6 and K2SeI6

Cited by 33 publications

References 52 publications

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na2YCuX6(X = Br, Cl) halide double perovskites

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na2YCuX6(X = Br, Cl) halide double perovskites

DFT study of the structural, electronic and optoelectronic properties of PDAPb(I1−x Br x )4 perovskites

Comprehensive DFT investigation of X2MgSe4 (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

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Product

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Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

DFT study of the structural, electronic and optoelectronic properties of PDAPb(I_1−xBr _x )₄ perovskites

Comprehensive DFT investigation of X₂MgSe₄ (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices