Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

Tang, Tianyu; Zhao, Xian‐Hao; Hu, De‐Yuan; Liang, Qi-Qi; Wei, Xiaonan; Tang, Yan-Lin

doi:10.1039/d2ra01216b

Cited by 22 publications

(6 citation statements)

References 76 publications

(87 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Typically, perovskite structures are more likely to form within the range of 0.8 t 1.0. Moreover, perovskite structures with a tolerance factor in the range of 0.9-1.0 tend to exhibit a more perfect and stable structure [50][51][52][53]. Here for this material, the tolerance factor is 1.…”

Section: Structural Propertiesmentioning

confidence: 91%

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr₃PI₃

Rahman,

Harun-Or-Rashid,

Islam

et al. 2023

Phys. Scr.

View full text Add to dashboard Cite

Inorganic perovskite materials have drawn great attention in the realm of solar technology because of their remarkable structural, electronic, and optical properties. Herein, we investigated strain-modulated electronic and optical properties of Sr3PI3, utilizing first-principles density-functional theory (FP-DFT) in detail. The SOC effect has been included in the computation to provide an accurate estimation of the band structure. At its Г(gamma)-point, the planar Sr3PI3 molecule exhibits a direct bandgap of 1.258eV (PBE). The application of the spin-orbit coupling (SOC) relativistic effect causes the bandgap of Sr3PI3 to decrease to 1.242eV. Under compressive strain, the bandgap of the structure tends to decrease, whereas, under tensile strain, it tends to increase. Due to its band properties, this material exhibits strong absorption capabilities in the visible area, as evidenced by optical parameters including dielectric function, absorption coefficient, and electron loss function. The increase in compressive or tensile strain also causes a red-shift or blue-shift behavior in the photon energy spectrum of the dielectric function and absorption coefficient. Finally, the photovoltaic (PV) performance of novel Sr3PI3 absorber-based cell structures with SnS2 as an Electron Transport Layer (ETL) was systematically investigated at varying layer thicknesses using the SCAPS-1D simulator. The maximum power conversion efficiency (PCE) of 28.15% with JSC of 34.65 mA/cm2, FF of 87.30%, and VOC of 0.92 V was found for the proposed structure. Therefore, the strain-dependent electronic and optical properties of Sr3PI3 studied here would facilitate its future use in the design of photovoltaic cells and optoelectronics.

show abstract

Section: Structural Propertiesmentioning

confidence: 91%

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr₃PI₃

Rahman,

Harun-Or-Rashid,

Islam

et al. 2023

Phys. Scr.

View full text Add to dashboard Cite

show abstract

“…The imaginary part of the dielectric function ε 2 (ω) depicts the electron transitions from occupied to unoccupied states and is determined using the optical matrix element. In contrast, the real part of the dielectric function ε 1 (ω) is calculated by using the Kramers-Kronig relation [53]. To address the well-known underestimation of the standard GGA functional energy, we implemented the scissor operator ∆ = 1.41 eV for all-optical spectra.…”

Section: Optical Propertiesmentioning

confidence: 99%

First-principles study of the effect of strain on the structural and optoelectronic properties of flexible photovoltaic material Cs₂AgInBr₆

Bareth,

Tripathi

2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

The lead-free double-perovskite halide materials are promising materials for photovoltaics. Recently, Cs2AgInBr6 (CAIB) has been synthesized with the estimated direct nature of a band gap value of 1.57 eV. To cover the wide solar spectrum for photo-conversion, the applied strain is one of the promising approaches to achieve it through band gap tuning. The density functional theory (DFT) is used to investigate the effect of compressive strain on the structural, electronic, and optical properties of CAIB. The elastic constants follow the Born-Huang stability criterion and show the mechanical stability of the composition even under compressive strain. The Poisson's ratio in the range of 0.23 to 0.26 and B/G >1.75 indicate the ductile and soft nature of the material. The band gap increases monotonically without changing the direct nature of the band gap by increasing the compressive strain. However, the larger value of strain reproduces more dispersive conduction band minima and valence band maxima, resulting in lower effective masses and consequently larger carrier mobilities. The variations in the optical properties of CAIB are explored under compressive strain. The structural, electronic, and good photoresponse of the material in the visible and ultraviolet regions indicate the suitability of the material for flexible photovoltaics.

show abstract

“…This increase can be attributed to the interactions between alkali ions and oxygen ions, highlighting the crucial role of alkali ions in the anion site (X site) interaction for determining band gap properties in perovskites . Additionally, Tang et al demonstrated that substituting the X site in Cs 2 AgAlX 6 double perovskite systems significantly affects the band gap, with a notable reduction observed in the sequence of Cl, Br, and I . This indicates that halogen anions exert a greater influence on the band gap value compared to alkali metals.…”

Section: Introductionmentioning

confidence: 99%

“…37 Additionally, Tang et al demonstrated that substituting the X site in Cs 2 AgAlX 6 double perovskite systems significantly affects the band gap, with a notable reduction observed in the sequence of Cl, Br, and I. 38 This indicates that halogen anions exert a greater influence on the band gap value compared to alkali metals.…”

Section: Introductionmentioning

confidence: 99%

Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites

Ribeiro,

Moraes,

Bittencourt

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

Metal halide semiconductors have great potential for real-life photovoltaic applications; however, surface defects induce several challenges to thermodynamic stability. Here, we employed density functional theory calculations within van der Waals corrections (D3) to investigate the role of monovalent cations (Li, Na, K, Rb, and Cs) in the passivation of 2D perovskite ultrathin films, namely, A 2 (MA n−1 )Pb n I 3n+1 , where n = 1 (monolayer) and n = 2 (bilayer). We found connections between the periodic trends of alkaline ions, such as the ionic radius, polarizability, and electronegativity, and their direct influence on the structural, energetic, and electronic properties of the slab. The increase in the distortion of the octahedra is affected by the ionic radius, and the smaller is the alkaline ionic radius, the greater is the out-of-phase distortion of the octahedra. Consequently, we have an increase in the band gap for systems that have greater distortions. Spin−orbit coupling effects reduce the electronic band gap, while the hybrid functional increases the band gap. Therefore, in most cases, the scissor operator band gap matches the value obtained from the PBE+D3 functional when comparing the final results, except for Cs on the monolayer. The acid−base behavior of the A site with the octahedra promotes a charge transfer from the alkaline to the iodide, which is more effective for systems with less electronegative alkaline ions.

show abstract

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

Abstract: M2AgAlX6 (M = Cs, Rb and K, X = Cl, Br and I) is a stable vacancy ordered double halide perovskite direct band gap semiconductor material with good absorption of near-ultraviolet and short-wavelength visible light.

Cited by 22 publications

References 76 publications

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr₃PI₃

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr₃PI₃

First-principles study of the effect of strain on the structural and optoelectronic properties of flexible photovoltaic material Cs₂AgInBr₆

Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites

Contact Info

Product

Resources

About

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

Abstract: M2AgAlX6 (M = Cs, Rb and K, X = Cl, Br and I) is a stable vacancy ordered double halide perovskite direct band gap semiconductor material with good absorption of near-ultraviolet and short-wavelength visible light.

Cited by 22 publications

References 76 publications

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr3PI3

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr3PI3

First-principles study of the effect of strain on the structural and optoelectronic properties of flexible photovoltaic material Cs2AgInBr6

Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites

Contact Info

Product

Resources

About

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr₃PI₃

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr₃PI₃

First-principles study of the effect of strain on the structural and optoelectronic properties of flexible photovoltaic material Cs₂AgInBr₆