A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn1−xAlxSe2

Jiang, Pingping; Boulet, Pascal; Record, Marie‐Christine

doi:10.1039/c9tc00277d

Cited by 15 publications

(12 citation statements)

References 45 publications

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“…The optical properties of a material depends on frequency and they are interconnected with each other if we are capable of calculating one e.g., dielectric function we can extort all other properties easily. The optical properties such as the absorption coefficient, refractive index n (ω), reflectivity R (ω) and conductivity function σ (ω) are obtained from the expression of the real part ε (ω) of the dielectric function [58].…”

Section: Optical Propertiesmentioning

confidence: 99%

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Nabi

Gupta

2021

Preprint

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Explorations of new stable lead free perovskites have currently achieved substantial interest in the field of photovoltaics and optoelectronics as it tries to overcome the instability issue and avoid toxicity related with the lead based perovskites. We herein not only comprehensively tried to explain the experimentally synthesized two inorganic halide double perovskite materials but exploring their broader structural stability and also provide us a guideline to better understand their possible potential applications. For this purpose we performed density functional theory to investigate the structural, electronic, optical, elastic and thermoelectric properties of these materials. The stability of these cubic materials is validated by optimizing the structure, from the tolerance factor, mechanical stability test. These materials are found to be small band gap semiconductors with outshining optoelectronic performance. Due to high optical absorption, high conductivity and low reflectivity they have great potential to be used as a light absorbing material for photovoltaic application. Because, of small band gap we also tried to explore the variation of various transport properties with chemical potential. The semiconducting nature of materials results in ZT close to unity predicting its excellent application in thermoelectric technology.

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Section: Optical Propertiesmentioning

confidence: 99%

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Nabi

Gupta

2021

Preprint

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“…By applying boundary conditions, the local total (H), kinetic (G), and potential (V) energy density can be obtained by integrating over each atomic basin. For more details about the QTAIM method refer to our previous works [60,61].…”

Section: Computational Detailsmentioning

confidence: 99%

Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

2020

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Two-dimensional MX2 (M = Mo, W; X = S, Se, Te) homo- and heterostructures have attracted extensive attention in electronics and optoelectronics due to their unique structures and properties. In this work, the layer-dependent electronic and optical properties have been studied by varying layer thickness and stacking order. Based on the quantum theory of atoms in molecules, topological analyses on interatomic interactions of layered MX2 and WX2/MoX2, including bond degree (BD), bond length (BL), and bond angle (BA), have been detailed to probe structure-property relationships. Results show that M-X and X-X bonds are strengthened and weakened in layered MX2 compared to the counterparts in bulks. X-X and M-Se/Te are weakened at compressive strain while strengthened at tensile strain and are more responsive to the former than the latter. Discordant BD variation of individual parts of WX2/MoX2 accounts for exclusively distributed electrons and holes, yielding type-II band offsets. X-X BL correlates positively to binding energy (Eb), while X-X BA correlates negatively to lattice mismatch (lm). The resulting interlayer distance limitation evidences constraint-free lattice of vdW structure. Finally, the connection between microscopic interatomic interaction and macroscopic electromagnetic behavior has been quantified firstly by a cubic equation relating to weighted BD summation and static dielectric constant.

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“…Recently, topological analyses of electron density based on the quantum theory of atoms in molecule (QTAIM) 11 have been used for interpreting interatomic interactions in real space for photovoltaic materials. 12 In combination with density of states, the stability and growth mechanism of heterostructure have been analyzed.…”

Section: Figure 1amentioning

confidence: 99%

First-principles calculations on CuInSe₂/AlP heterostructures

2020

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A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn_1−xAl_xSe₂

Abstract: Among the CuIn1−xAlxSe2 alloys, that with x = 0.25 is the optimal one in terms of band gap and conversion efficiency. Its absorption coefficient is highly modified under biaxial strains that occur in thin films.

Cited by 15 publications

References 45 publications

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

First-principles calculations on CuInSe₂/AlP heterostructures

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A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn1−xAlxSe2

Abstract: Among the CuIn1−xAlxSe2 alloys, that with x = 0.25 is the optimal one in terms of band gap and conversion efficiency. Its absorption coefficient is highly modified under biaxial strains that occur in thin films.

Cited by 15 publications

References 45 publications

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

First-principles calculations on CuInSe2/AlP heterostructures

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A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn_1−xAl_xSe₂

First-principles calculations on CuInSe₂/AlP heterostructures